GENERAL INFO
Title:
/template-2/int1 15_FBIAIA
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/236907
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Fernandez, Gilberto
Formula:
C44H30N6O2Pd
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:
-2297.09757332
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0013
-1.4209
1.0832
1.7867
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-312.1955
-299.8110
-298.3038
3.4632
-32.5309
-2.3443
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2297.09757332
Eh
Zero-point correction
0.639454
Eh
Thermal correction to Energy
0.699423
Eh
Thermal correction to Enthalpy
0.700541
Eh
Thermal correction to Gibbs Free Energy
0.538102
Eh
Sum of electronic and zero-point Energies
-2296.458119
Eh
Sum of electronic and thermal Energies
-2296.398150
Eh
Sum of electronic and thermal Enthalpies
-2296.397032
Eh
Sum of electronic and thermal Free Energies
-2296.559471
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1309
19.4360
22.3253
30.5255
34.4459
41.2697
45.7479
54.5653
66.1703
66.5547
73.1289
78.8624
85.5740
87.8293
99.4227
108.2322
112.1045
115.6715
131.3876
137.2769
144.2004
147.6079
153.9820
158.5101
167.6499
177.8783
184.3428
194.4767
196.9159
198.3663
209.0134
217.6511
229.0348
234.6519
244.3489
260.0152
273.6448
281.3680
284.6995
291.5260
294.2283
301.8184
303.9180
337.1061
345.0383
352.8890
370.7228
391.6603
397.9417
403.3997
404.3839
406.3885
427.4494
431.2410
460.0015
464.8579
474.0966
477.1356
478.8705
483.9762
506.5212
516.9815
519.8355
523.9981
524.4612
533.1893
534.5271
553.2126
560.1058
569.8775
577.1031
585.4375
588.5770
598.3288
599.6139
613.6824
622.5270
636.1974
640.0155
643.3894
647.2401
680.1204
690.7368
692.9305
709.3281
742.3432
742.8845
758.1848
761.9722
773.4199
781.2182
782.5420
784.9992
789.4095
794.0905
794.8839
800.0373
803.4176
810.0360
812.2423
812.7165
815.4058
821.6509
830.4580
831.6564
866.6397
880.8743
900.7812
911.9774
920.3091
920.9297
935.3960
939.5086
957.8298
969.9047
975.9133
981.2781
986.6175
988.1977
999.3658
1002.5856
1006.5873
1007.2823
1018.1934
1021.0641
1026.2370
1028.5664
1031.8084
1044.2318
1046.3513
1047.0511
1047.5013
1051.2873
1053.8198
1067.9348
1070.4227
1089.0157
1092.5516
1094.4814
1104.9100
1105.9197
1107.3064
1128.0359
1130.1793
1130.5072
1139.2131
1149.6192
1152.8125
1156.6410
1157.6532
1165.5109
1166.8355
1208.5217
1211.7166
1215.3124
1219.2081
1220.6528
1222.1910
1240.8699
1254.9382
1258.8325
1263.1091
1269.5946
1270.4839
1290.0052
1316.0423
1331.3744
1344.3383
1347.1369
1358.6636
1359.6193
1368.6697
1372.7208
1378.4730
1380.5837
1400.2679
1409.8982
1416.4328
1420.7591
1426.6021
1436.9298
1437.5744
1449.7588
1471.3518
1472.8274
1473.3860
1480.6055
1490.4616
1491.9013
1504.4352
1508.9634
1512.5581
1524.2422
1539.3085
1540.6276
1574.6683
1645.0949
1646.4540
1660.3220
1663.3550
1667.9150
1668.5242
1669.6246
1672.5735
1680.2035
1684.1586
1685.7859
1690.6277
1709.2090
1806.4505
1814.9314
2390.6586
2394.3348
3067.5911
3072.0487
3146.5742
3151.2284
3181.0129
3193.0927
3216.1416
3223.4651
3224.5934
3225.3830
3231.0294
3232.3845
3235.5287
3236.5650
3237.0098
3240.9715
3241.6091
3242.4178
3246.4444
3247.6421
3248.5128
3249.5166
3249.6165
3251.7358
3256.7338
3257.4152
3258.0959
3266.1777
3268.4570
3282.4180
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0013
-1.4209
1.0832
1.7867
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-312.1951
-299.8103
-298.3036
3.4632
-32.5307
-2.3443
Report data
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