GENERAL INFO
Title:
/Geom_Opt ¹E
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/79463
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Sharma, Akhilesh Kumar
Formula:
C28H36N2NiO
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1444.53357385
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.9416
1.1339
-0.7312
13.0118
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.7009
-167.7632
-201.7091
-0.3783
-0.1547
2.6206
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1444.53357385
Eh
Zero-point correction
0.584721
Eh
Thermal correction to Energy
0.616804
Eh
Thermal correction to Enthalpy
0.617748
Eh
Thermal correction to Gibbs Free Energy
0.520107
Eh
Sum of electronic and zero-point Energies
-1443.948853
Eh
Sum of electronic and thermal Energies
-1443.916770
Eh
Sum of electronic and thermal Enthalpies
-1443.915825
Eh
Sum of electronic and thermal Free Energies
-1444.013467
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6952
21.9623
34.8325
35.4709
39.2103
45.4823
47.2292
62.6304
76.8384
82.6551
86.5991
97.6214
119.1240
135.4730
142.3197
163.3852
172.4661
183.0621
201.4420
215.4183
227.1295
232.0373
240.5288
254.1567
264.0454
271.2649
273.4333
284.3900
295.5474
310.7060
319.9719
327.7006
334.7161
341.5628
344.0333
348.9159
356.8050
371.2234
396.2521
398.6234
399.8440
437.4032
440.3979
443.3753
485.2914
493.8761
500.8841
514.8995
536.3016
554.4083
575.6163
614.4682
631.7028
656.1388
673.0397
687.9074
694.5136
717.2648
721.5683
749.0991
752.0046
754.9119
764.5058
786.6421
821.8258
845.1691
860.0889
862.7764
865.1687
868.7773
869.8274
902.5655
919.7914
923.5577
926.8464
930.1071
936.0246
947.5303
947.7423
957.9958
959.9481
965.2001
966.6849
981.5197
982.9796
986.2774
990.8660
994.0068
1010.3830
1022.0576
1030.4384
1035.8743
1045.4766
1059.2883
1060.4869
1061.3793
1064.7746
1074.0587
1087.2858
1092.0642
1114.1036
1115.9008
1157.8726
1164.9761
1175.4817
1177.5469
1188.3630
1193.0221
1197.8280
1204.5102
1240.1074
1240.3038
1245.8941
1249.0043
1250.4307
1258.0855
1289.3330
1302.0303
1304.8878
1313.8781
1317.8454
1325.0788
1339.2413
1343.2036
1354.8599
1355.0686
1361.4521
1371.8407
1394.0260
1425.8428
1426.3586
1426.5404
1427.5789
1452.8404
1454.4162
1459.7252
1463.7502
1464.9380
1503.4779
1506.0373
1506.8484
1507.9172
1508.5621
1510.4518
1511.6863
1513.5911
1516.6845
1521.6978
1523.8644
1525.9834
1526.3119
1532.9370
1536.2436
1538.0771
1541.1780
1546.8902
1601.1026
1605.2265
1613.2910
1626.4819
1665.6950
1672.0571
2830.3865
3007.1160
3048.4772
3048.8380
3049.0994
3049.1746
3056.2505
3056.3823
3058.6892
3063.0383
3070.4077
3102.1239
3117.0402
3117.0852
3117.3715
3117.3860
3117.7986
3119.7747
3120.4602
3122.7594
3123.0474
3123.3541
3123.4410
3125.1232
3126.0023
3145.7323
3146.6361
3168.4056
3173.9682
3195.4899
3234.4492
3245.2555
3245.5394
3253.1667
3257.4033
3258.8346
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.9416
1.1339
-0.7312
13.0118
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.7010
-167.7632
-201.7091
-0.3783
-0.1547
2.6206
Report data
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