GENERAL INFO
Title:
000064973
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38756
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 F 1 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:
-837.693086981
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6602
3.6001
-1.1293
4.1222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.7756
-108.5023
-90.3695
-20.0963
4.5147
6.2889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-837.693083179
Eh
Zero-point correction
0.190264
Eh
Thermal correction to Energy
0.205051
Eh
Thermal correction to Enthalpy
0.205995
Eh
Thermal correction to Gibbs Free Energy
0.147199
Eh
Sum of electronic and zero-point Energies
-837.502820
Eh
Sum of electronic and thermal Energies
-837.488032
Eh
Sum of electronic and thermal Enthalpies
-837.487088
Eh
Sum of electronic and thermal Free Energies
-837.545884
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.1961
39.1466
60.9364
89.2831
113.7793
142.0357
203.9935
212.5865
236.9262
257.4467
268.5422
291.7090
309.7540
358.4562
373.5147
401.1712
455.2882
480.5099
509.3276
516.4383
560.3451
582.6294
599.7924
682.0930
705.3623
716.6582
728.4383
732.8120
762.8095
783.1894
845.8828
851.2525
874.3240
886.4504
943.9018
958.5491
961.7318
985.3600
1002.2980
1035.0440
1052.7528
1080.2187
1109.0792
1148.0791
1160.8835
1199.1114
1235.1753
1244.1760
1271.4320
1301.2150
1304.7375
1328.4541
1345.6544
1361.7118
1396.2672
1466.5244
1502.8823
1510.7167
1595.6142
1625.7653
1637.0375
1664.7440
2951.6324
2994.1243
3027.2124
3090.9273
3177.0737
3178.1177
3208.7000
3538.7883
3568.3093
3693.9417
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6437
3.5979
1.1600
4.1222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.7877
-109.0136
-90.5181
20.2713
4.2675
-6.7001
Report data
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