GENERAL INFO
Title:
000056206
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36736
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 19 F 2 N 3 O 3
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:
-1399.53032621
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8876
5.6108
-0.1290
8.1340
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.9780
-191.5912
-160.5845
7.2939
4.9280
-2.2924
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1399.53030341
Eh
Zero-point correction
0.364643
Eh
Thermal correction to Energy
0.389917
Eh
Thermal correction to Enthalpy
0.390861
Eh
Thermal correction to Gibbs Free Energy
0.307330
Eh
Sum of electronic and zero-point Energies
-1399.165661
Eh
Sum of electronic and thermal Energies
-1399.140387
Eh
Sum of electronic and thermal Enthalpies
-1399.139442
Eh
Sum of electronic and thermal Free Energies
-1399.222973
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4102
26.1236
28.7946
38.4416
40.7626
48.0100
60.6153
71.2482
107.7423
142.0227
146.5217
165.1726
171.7267
193.2518
213.4280
227.7454
242.0092
250.2088
260.8372
276.5075
285.6181
305.3028
327.6993
347.8470
354.9261
368.4853
371.6124
378.4923
388.7013
415.3240
424.4833
437.2302
455.0286
478.1347
484.5193
523.3386
538.1555
540.5692
558.5742
582.7588
595.8450
621.1078
629.0362
636.4118
652.4502
680.1336
697.2515
712.7059
721.9463
736.9838
750.1236
762.0585
783.4855
794.3313
815.4585
817.6497
835.3917
841.7368
852.4897
909.0682
924.5514
937.9154
945.5360
953.9207
962.0627
963.3314
1004.8039
1005.4459
1034.4891
1048.1572
1050.7827
1070.4440
1079.2946
1093.8644
1102.0277
1128.6759
1132.8793
1144.7990
1150.2005
1155.2891
1159.6612
1195.4898
1202.5472
1206.4245
1226.8769
1249.7416
1256.8224
1281.8174
1287.1666
1291.0133
1299.2091
1321.9818
1336.0835
1350.8958
1357.9678
1367.9386
1376.3776
1376.7687
1377.4623
1386.1429
1398.5859
1408.0258
1433.1151
1450.8504
1455.3391
1457.4352
1462.8345
1465.8888
1475.7598
1481.5570
1491.4833
1505.4003
1538.2932
1551.4320
1583.8120
1600.7329
1610.0395
1622.8369
1632.8311
2845.9590
2860.5789
2874.4477
2927.1763
2945.1177
3024.0929
3031.5210
3039.0942
3053.3104
3081.5915
3125.8380
3157.8429
3158.8501
3160.3795
3163.4550
3181.4876
3184.1058
3184.7692
3491.7816
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0807
5.4009
0.1236
8.1338
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.0150
-190.6144
-160.8586
8.6283
5.1395
-3.1629
Report data
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