GENERAL INFO
Title:
000055760
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36925
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 16 N 2 O 2
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:
-878.120036342
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7917
-0.7937
0.8310
3.0190
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.3314
-110.4966
-113.9120
1.5982
0.0451
-3.6741
JOB
|
Energies
Energy
Value
Units
SCF Done:
-878.120002803
Eh
Zero-point correction
0.288101
Eh
Thermal correction to Energy
0.304968
Eh
Thermal correction to Enthalpy
0.305912
Eh
Thermal correction to Gibbs Free Energy
0.242539
Eh
Sum of electronic and zero-point Energies
-877.831902
Eh
Sum of electronic and thermal Energies
-877.815035
Eh
Sum of electronic and thermal Enthalpies
-877.814091
Eh
Sum of electronic and thermal Free Energies
-877.877463
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.8705
48.0331
58.1919
66.1778
78.3221
92.6949
145.1772
175.5615
206.2879
233.2460
268.4221
272.6190
316.4727
334.2357
358.0999
392.6796
403.9003
458.2709
478.2031
502.3579
521.1603
541.2139
556.3976
570.9211
575.1987
584.9313
608.3824
620.6134
627.9783
646.8473
687.3266
707.0738
721.5115
740.3240
755.0834
780.1572
816.3894
833.3669
855.7943
871.4730
906.3011
910.0487
919.3942
936.7037
949.5449
962.5585
978.3256
990.2553
997.0622
1026.4121
1037.0952
1045.9190
1060.0147
1087.5541
1095.9118
1121.4549
1155.0617
1168.5671
1173.2409
1186.8472
1189.8555
1215.2177
1233.1038
1249.8641
1263.2693
1273.3327
1281.3206
1311.4190
1316.5923
1338.7865
1341.3822
1348.2110
1380.3841
1386.7690
1412.2836
1441.9006
1453.1361
1468.0126
1483.7473
1486.3258
1503.6929
1592.6345
1599.2551
1609.4481
1613.4449
1649.4643
2964.8401
2974.0648
3005.5801
3077.9066
3108.3305
3114.7356
3120.3018
3122.4685
3135.6319
3139.2884
3146.9675
3163.2424
3164.2334
3503.0491
3511.9778
3517.8672
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7493
1.0394
-0.6916
3.0195
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.9794
-110.0046
-114.7911
-1.8784
-0.0050
-3.0926
Report data
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