GENERAL INFO
Title:
000105637
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86695
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 21 N 3 O 5
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:
-1389.66210884
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5889
0.3035
1.1938
1.3653
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7947
-177.4363
-176.8464
-9.1593
-2.1950
-4.4066
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1389.66206209
Eh
Zero-point correction
0.396579
Eh
Thermal correction to Energy
0.423203
Eh
Thermal correction to Enthalpy
0.424147
Eh
Thermal correction to Gibbs Free Energy
0.337287
Eh
Sum of electronic and zero-point Energies
-1389.265483
Eh
Sum of electronic and thermal Energies
-1389.238859
Eh
Sum of electronic and thermal Enthalpies
-1389.237915
Eh
Sum of electronic and thermal Free Energies
-1389.324775
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.1257
13.3954
29.8636
34.7877
54.6510
64.6045
71.0039
89.9294
114.4791
121.3799
130.9204
136.2292
153.8497
154.9018
173.6204
194.7090
210.9985
222.2592
232.6106
248.3427
253.6233
268.6210
287.2611
307.9806
318.8181
332.1830
336.1635
346.6426
381.9293
391.8636
419.5886
425.5213
436.3862
448.0169
455.4431
488.7829
505.2656
510.6817
518.8206
531.5888
575.8536
616.0212
632.3060
643.6172
654.5830
676.0031
685.5258
688.7528
723.2057
727.5381
729.7966
733.2694
761.2466
774.9953
788.1383
801.5130
808.3974
811.5267
817.7972
830.6759
855.1703
867.0441
869.3697
875.4548
935.7794
940.9063
950.3162
962.3572
964.1451
994.3136
998.2984
1014.5384
1018.1446
1031.5544
1035.7252
1045.5395
1063.3337
1087.7268
1091.8435
1122.9132
1126.5328
1138.1318
1151.0648
1170.7918
1177.7637
1183.1844
1212.1173
1224.2384
1235.3937
1242.4763
1282.9448
1287.7013
1300.3927
1303.3350
1304.1623
1337.8241
1351.5856
1360.8317
1363.3128
1364.9842
1379.7693
1391.3360
1393.7041
1398.6060
1410.0426
1417.0084
1439.2348
1449.8298
1450.3948
1453.3962
1465.7301
1471.6621
1474.8159
1479.6645
1486.0735
1488.8154
1489.5983
1525.4869
1556.6983
1564.1924
1591.3284
1592.0959
1605.0242
1609.6981
1637.9347
1672.9656
2912.2507
2930.8973
2961.3651
2971.1641
2973.3739
2983.7771
2990.2404
3019.7140
3026.3983
3047.2913
3071.6923
3073.3115
3087.9770
3136.4473
3153.1871
3166.3290
3173.9673
3327.6846
3329.3685
3546.9167
3547.8380
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6035
-0.3521
-1.1732
1.3655
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.5487
-178.3910
-176.3469
8.1231
1.1606
-4.3176
Report data
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