GENERAL INFO
Title:
000117257
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89650
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 16 F 1 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:
-847.088208514
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3461
0.7417
-3.4799
3.8042
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.9528
-108.1178
-107.6107
-5.6863
-16.3539
-4.4652
JOB
|
Energies
Energy
Value
Units
SCF Done:
-847.088252951
Eh
Zero-point correction
0.273203
Eh
Thermal correction to Energy
0.289828
Eh
Thermal correction to Enthalpy
0.290772
Eh
Thermal correction to Gibbs Free Energy
0.227189
Eh
Sum of electronic and zero-point Energies
-846.815050
Eh
Sum of electronic and thermal Energies
-846.798425
Eh
Sum of electronic and thermal Enthalpies
-846.797481
Eh
Sum of electronic and thermal Free Energies
-846.861064
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.2830
26.6421
47.8612
74.5859
98.6258
105.6456
135.2897
175.6024
180.8107
207.4252
232.8736
288.8183
297.0620
313.3194
350.8223
375.7472
394.3792
409.8275
429.9014
453.6322
489.4015
496.3814
518.7686
565.4825
579.1676
593.1242
625.4632
669.2971
694.9537
738.9283
777.2331
808.0346
810.8616
822.2667
839.2245
855.8721
915.2946
947.2045
954.1132
965.0050
987.6278
991.4444
994.1162
1004.8724
1029.4532
1040.3894
1060.4615
1100.2364
1107.4283
1120.0045
1153.3223
1158.0988
1182.8400
1200.6967
1204.8947
1241.9420
1260.1409
1267.2341
1277.1533
1292.2656
1312.7829
1326.4628
1336.8144
1358.5276
1365.7558
1375.3512
1379.2796
1410.5013
1418.9143
1451.7853
1453.4071
1466.3731
1467.6196
1469.7664
1484.0300
1489.7901
1564.4236
1591.1610
1598.4587
1610.8226
2936.4459
2947.3547
2967.1352
2989.4706
2998.6854
3006.2460
3061.1456
3072.7577
3075.5552
3079.1395
3092.5567
3131.1027
3152.7453
3158.7558
3178.1121
3181.1402
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1519
0.6399
3.5683
3.8038
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.5263
-112.0622
-105.9703
11.5365
13.5549
-4.1679
Report data
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