GENERAL INFO
Title:
000292441
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181140
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:
-1052.52443948
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1441
1.8360
-1.0998
2.4268
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.8200
-128.0265
-143.4726
1.1380
2.0598
0.6838
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1052.52443707
Eh
Zero-point correction
0.338121
Eh
Thermal correction to Energy
0.360757
Eh
Thermal correction to Enthalpy
0.361701
Eh
Thermal correction to Gibbs Free Energy
0.284343
Eh
Sum of electronic and zero-point Energies
-1052.186316
Eh
Sum of electronic and thermal Energies
-1052.163680
Eh
Sum of electronic and thermal Enthalpies
-1052.162736
Eh
Sum of electronic and thermal Free Energies
-1052.240094
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7547
27.5783
36.9190
58.2800
68.6128
81.8951
91.0594
98.5069
120.6024
148.3029
154.8662
159.9069
164.1705
170.9207
182.2906
193.7801
219.0155
240.7798
270.0680
280.9860
320.1143
328.5274
343.8200
365.2111
401.4898
422.2033
453.4248
474.7542
477.3303
505.6066
516.3478
521.6968
537.5481
593.4834
606.4652
621.6025
636.7396
644.0454
692.3345
726.4716
747.4158
763.1740
767.7671
778.1996
796.4944
833.7184
865.3218
877.2489
882.6408
885.8506
904.7338
908.9465
915.4161
938.6691
961.1588
963.0460
984.2539
994.1112
1006.9165
1012.2522
1016.1667
1035.1501
1110.9321
1111.2883
1111.7311
1113.7530
1116.8658
1148.2826
1150.4072
1154.8394
1158.8588
1165.6865
1190.2949
1194.0740
1217.8954
1235.1982
1248.9811
1273.9229
1305.9615
1308.0191
1335.3603
1358.7499
1364.8670
1400.3700
1404.3348
1416.6803
1419.7198
1432.3848
1436.5452
1454.9855
1457.6934
1458.0460
1460.1348
1467.2831
1477.0227
1484.1972
1486.4804
1502.1880
1539.6949
1558.4544
1588.8629
1602.6436
1618.1950
1646.8409
2971.7331
2973.4820
2979.2922
3069.4956
3079.4529
3080.8178
3106.3719
3115.5965
3119.6856
3120.9858
3122.8536
3125.1427
3125.3022
3134.9671
3150.5546
3154.1663
3154.4665
3162.7473
3169.1639
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1143
-1.8501
-1.1069
2.4269
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.3831
-128.1031
-143.0576
1.4580
-3.2609
-0.7444
Report data
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