GENERAL INFO
Title:
000114796
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90061
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 12 N 1 O 4 P 1
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:
-1198.23856373
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.4410
0.4354
3.6694
9.2144
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.1209
-110.3178
-114.9245
-10.7246
-2.5269
-5.9860
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1198.23855375
Eh
Zero-point correction
0.225240
Eh
Thermal correction to Energy
0.243161
Eh
Thermal correction to Enthalpy
0.244105
Eh
Thermal correction to Gibbs Free Energy
0.176235
Eh
Sum of electronic and zero-point Energies
-1198.013314
Eh
Sum of electronic and thermal Energies
-1197.995393
Eh
Sum of electronic and thermal Enthalpies
-1197.994449
Eh
Sum of electronic and thermal Free Energies
-1198.062318
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.5601
20.6836
34.5989
71.7225
74.9110
91.0330
116.7325
118.9398
139.3228
181.8127
193.8013
219.3528
239.2136
272.1739
313.5118
319.7262
350.5979
397.0356
404.5306
416.2474
441.4817
489.2416
496.4268
505.5202
555.1990
610.1614
624.0133
651.5752
666.9597
671.7038
702.4503
723.2327
734.4350
765.7174
775.0831
832.9397
837.3102
863.8562
870.3510
921.4560
940.9560
950.5558
982.8886
986.7775
990.3981
995.9669
998.5876
1011.3588
1017.2032
1028.6908
1083.4256
1093.4173
1095.1189
1108.6185
1169.8571
1177.2161
1190.1570
1216.6467
1225.2330
1293.3414
1312.7398
1336.0309
1353.9964
1382.4976
1395.6425
1428.1700
1430.7698
1431.0378
1437.8630
1466.0580
1474.4349
1587.9433
1588.4694
1595.5759
1603.4610
3022.4623
3132.2827
3137.9104
3144.3784
3146.5000
3147.8243
3156.4258
3158.6812
3167.0578
3171.9822
3183.9241
3188.7842
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.4928
0.4185
-3.5493
9.2141
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.1577
-111.3503
-114.1972
12.4854
-1.9776
5.8983
Report data
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