GENERAL INFO
Title:
000053702
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35205
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 25 H 24 F 3 N 1 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:
-1469.93392815
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5309
2.2098
1.6300
2.7968
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.0443
-180.7742
-172.5510
-23.4198
19.0082
-1.3731
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1469.93388074
Eh
Zero-point correction
0.429035
Eh
Thermal correction to Energy
0.458572
Eh
Thermal correction to Enthalpy
0.459517
Eh
Thermal correction to Gibbs Free Energy
0.363819
Eh
Sum of electronic and zero-point Energies
-1469.504845
Eh
Sum of electronic and thermal Energies
-1469.475308
Eh
Sum of electronic and thermal Enthalpies
-1469.474364
Eh
Sum of electronic and thermal Free Energies
-1469.570062
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0549
17.7085
27.5316
30.8489
41.3509
47.4587
51.8611
53.5249
59.8525
67.3718
74.3529
77.2340
96.9805
117.4272
121.9807
142.5643
161.5639
166.7495
180.5894
186.0338
199.5683
234.3388
248.7036
262.9940
269.1630
280.4927
289.6019
298.0781
317.4954
355.2663
402.8880
404.4833
412.7088
416.5238
428.3743
443.5726
463.4618
475.7117
495.7541
517.4173
528.0380
567.6794
581.0158
611.9804
613.5738
618.1393
633.6749
637.5213
663.8680
693.2296
699.0876
700.0282
705.0013
738.5006
751.3819
779.8405
794.1256
810.9135
818.7292
826.8817
841.0315
845.5550
848.9506
853.1414
855.9011
916.8245
925.0436
929.5503
960.9055
962.1481
969.7115
972.2767
977.5003
978.1478
979.0355
989.4445
989.9090
995.4853
997.9739
1004.3741
1012.3182
1020.4886
1026.8106
1028.8093
1033.8841
1061.3519
1083.4870
1084.8522
1097.5760
1118.2867
1126.9781
1140.4006
1155.5127
1166.5864
1173.1212
1173.4298
1186.0427
1191.7044
1194.9138
1203.2523
1208.8404
1237.3106
1239.0077
1261.3598
1271.1887
1281.7160
1292.5406
1307.7145
1312.5543
1316.1379
1323.9138
1348.0665
1361.6153
1370.3769
1375.9364
1394.6116
1420.8455
1426.1801
1431.3282
1433.4242
1460.2753
1473.8707
1477.5620
1478.8396
1480.1617
1488.8725
1496.3084
1500.0177
1558.9113
1569.0295
1581.1600
1584.3698
1606.3181
1607.1707
1617.9535
2905.6199
2911.0424
2928.3382
2957.3070
3001.4853
3028.0935
3045.2832
3051.9978
3125.0458
3126.2004
3133.3448
3134.6043
3142.2838
3146.3750
3146.9136
3150.7919
3157.5391
3158.2878
3168.3966
3168.9622
3169.7108
3172.4027
3424.2123
3578.5138
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5441
1.7615
2.1040
2.7975
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.0812
-181.2505
-174.3733
-27.0787
11.4657
-2.0115
Report data
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