GENERAL INFO
Title:
/template-1/int1 6_FFOAIA
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/236836
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Fernandez, Gilberto
Formula:
C42H26N6O2Pd
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP RMN15
Temperature
353.000 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-7001.50381156
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1526
-3.8096
-5.8720
7.0012
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-347.9126
-263.0536
-306.0345
-3.5595
-32.5733
8.3914
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2218.64010670
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9355
-3.3270
-5.6259
6.6027
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-353.1039
-267.0030
-298.8891
-3.9633
-32.9717
12.2139
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2218.64010670
Eh
Zero-point correction
0.584335
Eh
Thermal correction to Energy
0.640146
Eh
Thermal correction to Enthalpy
0.641264
Eh
Thermal correction to Gibbs Free Energy
0.485444
Eh
Sum of electronic and zero-point Energies
-2218.055772
Eh
Sum of electronic and thermal Energies
-2217.999961
Eh
Sum of electronic and thermal Enthalpies
-2217.998843
Eh
Sum of electronic and thermal Free Energies
-2218.154663
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9241
15.6893
17.0291
28.7347
30.5232
41.5320
45.2170
53.3693
55.6170
63.6028
71.3029
81.1469
87.0025
94.0340
104.5663
107.6183
112.9779
118.5066
131.7640
148.8425
151.3529
161.0831
164.2983
167.7383
191.2470
192.5213
197.5507
206.7480
222.9381
223.1174
244.6164
251.1714
266.4518
282.5456
284.9093
296.1120
297.5961
308.0177
313.2782
330.6751
342.7179
348.3529
390.9391
397.6610
400.6887
403.0650
406.3806
428.8514
430.8759
439.0715
459.5154
465.9627
472.4394
477.7785
494.5037
499.8550
510.6113
517.8306
526.5425
531.6936
535.5400
540.1047
543.4234
582.2038
583.0907
597.3830
598.1619
607.3937
614.3588
619.4297
624.4225
636.1718
640.3408
645.4912
648.1106
695.3067
699.4930
706.3862
719.3828
725.0509
731.8032
759.5887
764.6131
781.1529
783.0919
785.7012
788.6658
790.0100
790.9487
794.2986
802.9236
806.8201
808.8958
813.4916
826.0929
829.4833
830.9710
868.4535
886.4947
901.4934
913.6501
916.0994
927.5732
936.4231
941.6288
946.0017
955.9793
961.6228
975.3348
980.3950
983.5107
1000.0850
1001.5398
1003.2976
1005.5039
1006.0177
1009.5091
1025.5723
1028.3714
1032.8621
1041.4236
1044.3026
1046.0278
1047.6457
1048.8135
1054.0134
1055.8306
1058.1643
1072.8741
1073.6315
1085.4583
1098.3249
1103.6821
1107.0365
1121.5329
1123.2118
1128.8340
1134.5077
1145.0976
1149.9146
1156.5202
1157.8080
1157.9013
1164.4098
1172.3627
1175.3965
1214.9111
1215.6451
1238.6390
1241.5212
1253.8772
1257.2234
1264.8952
1265.3532
1267.2870
1284.2086
1299.9641
1318.2894
1336.0118
1358.2825
1359.8278
1366.5202
1369.8926
1376.6698
1377.5794
1399.6502
1408.5470
1418.9808
1446.6269
1461.8036
1467.1315
1474.2465
1474.4977
1475.6934
1485.1221
1504.3092
1518.3343
1521.0114
1525.0988
1542.7238
1543.2180
1574.2780
1642.0422
1646.1510
1657.4068
1661.3344
1667.0921
1673.0128
1679.0535
1681.2242
1682.2888
1683.0465
1684.2672
1690.8937
1709.6940
1804.3611
1812.3724
2390.0029
2398.4151
3220.4402
3222.7799
3223.1572
3224.3678
3228.7943
3230.2132
3231.5634
3233.3829
3235.6059
3236.6482
3236.9854
3238.6920
3238.8230
3243.1953
3245.3066
3245.5678
3245.9924
3247.6651
3249.5121
3252.1414
3255.3057
3256.7520
3267.2024
3269.0380
3269.4620
3273.8646
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9355
-3.3270
-5.6259
6.6026
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-353.1043
-267.0035
-298.8891
-3.9632
-32.9718
12.2140
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2221.17748490
Eh
Energy
Value
Units
HF
-2221.1774849
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7570
-5.9646
-8.7661
10.6298
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-376.5906
-256.5090
-297.5958
-4.2751
-47.8824
19.5994
Report data
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