GENERAL INFO
Title:
000065784
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38278
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 11 N 1 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:
-628.244333938
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9440
0.1121
-0.2252
3.9520
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.6148
-62.3104
-73.9031
7.9773
-1.4930
-1.0590
JOB
|
Energies
Energy
Value
Units
SCF Done:
-628.244328087
Eh
Zero-point correction
0.180743
Eh
Thermal correction to Energy
0.193264
Eh
Thermal correction to Enthalpy
0.194208
Eh
Thermal correction to Gibbs Free Energy
0.141336
Eh
Sum of electronic and zero-point Energies
-628.063586
Eh
Sum of electronic and thermal Energies
-628.051064
Eh
Sum of electronic and thermal Enthalpies
-628.050120
Eh
Sum of electronic and thermal Free Energies
-628.102992
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.4430
61.2385
87.8050
93.2089
133.2149
141.7312
176.2158
219.4511
274.7216
306.6382
342.7009
345.4914
370.8732
447.1974
499.5915
549.3324
572.5278
586.0072
617.3657
647.1481
718.1113
793.4901
845.2792
878.2625
923.4593
953.4096
1005.0178
1017.9163
1033.9135
1035.8011
1051.8362
1071.9068
1102.8383
1147.0102
1175.0357
1194.7199
1241.6610
1249.6788
1258.3543
1283.5706
1310.2143
1330.2550
1358.7227
1378.1022
1392.4804
1399.4459
1451.2051
1467.1516
1469.3155
1486.1597
1590.0988
1662.4174
2985.8185
2989.8796
2998.1694
3024.3570
3069.0782
3075.0392
3076.8088
3095.4919
3130.8220
3517.4138
3581.1723
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8738
0.6854
0.3726
3.9516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.5906
-59.4806
-74.0474
-5.3023
1.1153
-0.6719
Report data
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