GENERAL INFO
Title:
000292442
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181192
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C20H19NO3
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:
-1052.52366443
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1095
1.5386
-2.0785
2.5883
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.1591
-124.9467
-143.9256
-2.5924
3.1976
3.7745
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1052.52365571
Eh
Zero-point correction
0.337930
Eh
Thermal correction to Energy
0.360514
Eh
Thermal correction to Enthalpy
0.361458
Eh
Thermal correction to Gibbs Free Energy
0.284369
Eh
Sum of electronic and zero-point Energies
-1052.185726
Eh
Sum of electronic and thermal Energies
-1052.163142
Eh
Sum of electronic and thermal Enthalpies
-1052.162197
Eh
Sum of electronic and thermal Free Energies
-1052.239287
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.9637
31.1574
36.0499
59.0046
63.8459
68.9707
98.1839
109.2812
119.0342
147.6134
162.0789
163.9779
165.6622
171.4380
182.1899
193.5518
207.4873
249.7289
285.7725
305.7547
321.8995
336.2263
344.4765
359.9671
401.6566
416.5267
464.3014
470.2588
476.7563
489.1435
514.7714
517.2616
547.1067
557.8837
606.9782
620.1245
665.3623
681.1213
709.0589
721.0953
737.2458
739.2674
760.8160
764.8591
796.9334
816.3158
835.5590
880.4155
885.1079
896.0486
898.0780
904.2590
913.4881
946.1872
958.4159
961.0826
968.7688
984.4060
994.2659
1016.0327
1026.1288
1085.1316
1111.3626
1111.9894
1113.3073
1115.0212
1128.9048
1140.7387
1148.5387
1152.6432
1158.7455
1162.9609
1165.6223
1191.8958
1225.3569
1235.3720
1249.1283
1269.3932
1293.2855
1304.6568
1326.2709
1357.9615
1363.2007
1385.5459
1403.4630
1418.0503
1423.0273
1433.8969
1447.4963
1455.8085
1457.9524
1459.6126
1460.2070
1472.0785
1476.5901
1479.3664
1487.2581
1502.0648
1539.1068
1542.1777
1588.2265
1607.5140
1617.7877
1643.0301
2958.6915
2970.7673
2976.2353
3048.4423
3065.9639
3075.4027
3102.2187
3119.5744
3119.7276
3120.4698
3124.9489
3125.0076
3132.1646
3135.1316
3151.1939
3154.5286
3155.2192
3169.3145
3173.8860
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1828
-1.7039
1.9398
2.5883
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.9964
-126.0860
-143.5082
1.8019
-2.6824
5.7109
Report data
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