GENERAL INFO
Title:
000124956
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90513
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 15 F 1 N 2 O 4
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:
-975.338997221
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8060
5.1138
-0.2040
6.3780
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.4997
-124.5941
-112.1870
4.2374
-10.8742
1.4527
JOB
|
Energies
Energy
Value
Units
SCF Done:
-975.338970714
Eh
Zero-point correction
0.266099
Eh
Thermal correction to Energy
0.283037
Eh
Thermal correction to Enthalpy
0.283982
Eh
Thermal correction to Gibbs Free Energy
0.220015
Eh
Sum of electronic and zero-point Energies
-975.072872
Eh
Sum of electronic and thermal Energies
-975.055933
Eh
Sum of electronic and thermal Enthalpies
-975.054989
Eh
Sum of electronic and thermal Free Energies
-975.118955
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.8416
45.3718
58.6400
63.5093
74.7775
91.2055
132.9857
161.9581
179.0238
202.7311
237.3286
250.2184
265.5570
280.4581
311.0716
319.7410
364.3488
398.5893
415.5993
459.8381
480.5769
537.3124
559.6124
583.2980
610.8679
652.3241
681.3602
703.8011
718.7271
735.9201
745.0113
815.3723
834.4032
852.6106
859.2397
879.7446
884.6104
904.4443
905.2667
908.5823
918.2152
925.0028
963.1789
979.4119
1022.8920
1032.2911
1043.2407
1056.0851
1080.9007
1089.8757
1108.2830
1131.3248
1160.1966
1169.1004
1170.3851
1175.6845
1198.7094
1220.6436
1231.7424
1250.6516
1269.5149
1294.7360
1295.1600
1296.9880
1314.1344
1317.0836
1323.8485
1335.9586
1341.8553
1346.3194
1398.8941
1417.5322
1455.6413
1463.6776
1464.4296
1470.0285
1477.2626
1487.9616
1578.3731
1630.1987
1656.2750
2981.8153
3014.2802
3020.0814
3024.4677
3030.5896
3040.2150
3056.9596
3068.9214
3080.6555
3091.3804
3098.4414
3104.7837
3112.8643
3122.5070
3199.2583
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8091
-5.0687
-0.6907
6.3780
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.8084
-124.0795
-112.6685
3.3857
11.4299
-2.8436
Report data
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