GENERAL INFO
Title:
000055670
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36998
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 22 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-958.771636341
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4808
0.3051
-4.3357
4.3729
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.7197
-131.1605
-127.6557
0.8602
9.4179
-4.0478
JOB
|
Energies
Energy
Value
Units
SCF Done:
-958.771629032
Eh
Zero-point correction
0.370377
Eh
Thermal correction to Energy
0.392069
Eh
Thermal correction to Enthalpy
0.393013
Eh
Thermal correction to Gibbs Free Energy
0.318864
Eh
Sum of electronic and zero-point Energies
-958.401252
Eh
Sum of electronic and thermal Energies
-958.379560
Eh
Sum of electronic and thermal Enthalpies
-958.378616
Eh
Sum of electronic and thermal Free Energies
-958.452766
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.6881
38.7686
54.3574
60.2147
62.8334
69.5564
72.3114
85.0797
105.3593
140.5500
157.3563
181.2182
194.1517
210.1461
242.5087
257.1402
261.8342
267.0844
278.0375
318.3381
326.8287
332.9612
370.8152
402.0061
403.9592
468.9302
485.3748
512.6214
532.5645
544.0308
558.6841
595.5431
614.3220
615.9661
635.4786
654.8096
665.2718
699.9884
709.7582
714.5577
745.9754
769.9195
808.0200
833.3734
844.1761
862.6341
876.8870
914.6184
926.6514
930.9966
942.8054
963.8229
969.7555
984.8785
987.8412
991.1985
991.9408
1001.2378
1006.3754
1022.8346
1028.9662
1030.0899
1036.7119
1059.2918
1088.4216
1090.7739
1101.7719
1114.3005
1123.4320
1132.7811
1169.6315
1172.9457
1173.7462
1196.4012
1204.7006
1205.5458
1232.3594
1250.7075
1275.1760
1300.4305
1310.6869
1326.1397
1334.2384
1347.5976
1372.9374
1374.8965
1379.3756
1387.6880
1391.1811
1433.0074
1433.9115
1442.2151
1444.6685
1454.1875
1455.9956
1460.5089
1472.7643
1479.8672
1484.2361
1485.9581
1489.8452
1524.5303
1588.2217
1590.1363
1607.7047
1611.9586
1633.0909
2958.9634
2980.9062
2985.3262
2994.1644
3012.2409
3061.4979
3081.4194
3082.2459
3085.8746
3096.2357
3107.5471
3113.9199
3117.0643
3121.2886
3127.2699
3130.2781
3131.9033
3142.6679
3146.2473
3158.2949
3160.7667
3171.9307
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6064
0.4807
4.3037
4.3728
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.2599
-130.6114
-127.5422
-0.5395
9.4114
0.7461
Report data
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