GENERAL INFO
Title:
/template-3/int1 10_BBINIA
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/236999
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Fernandez, Gilberto
Formula:
C44H28F2N6O2Pd
Calculation type:
Geometry optimization Minimum
Method(s):
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:
-2495.27008179
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4024
-1.1840
-0.4141
2.7102
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-312.0596
-312.9137
-304.1786
10.5784
-3.1418
5.3396
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2495.27008179
Eh
Zero-point correction
0.623488
Eh
Thermal correction to Energy
0.685625
Eh
Thermal correction to Enthalpy
0.686743
Eh
Thermal correction to Gibbs Free Energy
0.519195
Eh
Sum of electronic and zero-point Energies
-2494.646594
Eh
Sum of electronic and thermal Energies
-2494.584457
Eh
Sum of electronic and thermal Enthalpies
-2494.583339
Eh
Sum of electronic and thermal Free Energies
-2494.750887
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.3759
18.7245
23.2304
26.3748
35.7458
41.7647
45.3816
53.9221
56.2546
60.4915
66.3539
71.1721
73.1486
84.6082
89.9410
99.7911
107.5747
114.7158
129.9462
134.4907
139.8435
140.8070
147.5261
153.7712
168.8276
170.4411
177.9339
184.8426
196.4573
199.6404
208.1869
215.6209
228.1173
234.0805
241.7278
245.7935
254.2753
256.7674
263.7213
275.7816
284.7300
286.1937
292.3871
298.8553
303.2422
329.2214
331.6378
348.7615
366.7950
384.4560
399.0055
403.8568
405.7969
412.1036
426.5542
432.0750
445.0927
448.1303
462.1721
465.4233
472.2477
480.0380
485.7567
504.0487
517.0389
517.8101
520.6038
521.7710
525.4423
535.1736
542.0841
550.8112
559.9187
578.9988
582.7147
591.6254
592.7202
595.8822
600.0416
637.1359
637.9878
639.2078
646.7576
650.7066
653.7042
662.3865
668.0025
694.7512
704.0984
743.0011
743.7161
754.3909
762.3415
768.5496
772.9267
775.6587
786.5037
786.7300
790.1715
802.7629
804.7152
805.4316
811.6124
813.7222
815.0282
823.9801
841.5529
841.9296
842.3261
856.9978
867.2611
886.1862
904.3423
927.8760
937.6976
938.9399
941.5617
942.3599
946.4613
959.2129
973.8863
976.1790
993.9237
1000.1222
1005.1782
1019.4057
1023.4453
1027.8540
1030.8035
1031.4818
1031.9979
1042.7079
1045.9220
1049.2663
1050.9458
1053.4097
1056.5447
1061.6856
1076.5138
1078.6162
1085.5999
1093.8769
1099.4397
1107.4352
1128.2607
1131.9848
1137.0409
1139.1400
1145.6225
1150.7618
1158.4583
1161.8311
1172.0552
1176.7696
1206.2286
1212.6398
1216.7136
1219.0179
1221.5371
1226.0050
1238.9095
1250.6700
1261.0026
1268.7453
1278.3011
1289.4097
1308.0799
1341.9471
1344.9036
1353.3032
1357.4620
1357.9619
1358.3229
1370.8656
1374.7207
1380.1067
1381.2507
1405.3346
1407.2746
1410.2499
1423.1874
1430.4781
1438.7684
1448.7810
1450.2940
1471.6187
1477.9673
1482.7021
1493.1068
1501.4026
1502.6257
1506.1478
1523.0863
1524.3125
1524.6357
1534.3397
1536.5993
1573.6341
1656.3733
1660.4838
1664.8943
1665.2583
1667.8957
1670.3468
1672.9664
1673.5386
1680.2146
1690.0161
1691.8805
1692.0831
1708.8031
1799.9096
1815.2595
2397.3298
2401.2585
3063.8463
3069.3652
3149.1953
3151.7736
3184.2747
3199.0358
3213.7944
3218.1913
3224.8675
3225.9179
3235.2692
3235.7415
3235.9000
3238.6180
3241.3178
3241.4711
3245.6463
3246.2212
3248.3736
3248.8670
3251.5111
3257.2662
3257.3586
3264.9513
3266.1615
3266.2291
3268.4888
3275.4473
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4024
-1.1840
-0.4141
2.7102
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-312.0593
-312.9135
-304.1785
10.5783
-3.1418
5.3395
Report data
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