GENERAL INFO
Title:
000058035
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35588
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 9 N 1 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:
-627.987117487
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9416
4.0273
0.0640
4.1364
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.6854
-66.0936
-80.7047
6.1306
-0.1227
-0.4973
JOB
|
Energies
Energy
Value
Units
SCF Done:
-627.987129900
Eh
Zero-point correction
0.164609
Eh
Thermal correction to Energy
0.176964
Eh
Thermal correction to Enthalpy
0.177908
Eh
Thermal correction to Gibbs Free Energy
0.125465
Eh
Sum of electronic and zero-point Energies
-627.822521
Eh
Sum of electronic and thermal Energies
-627.810166
Eh
Sum of electronic and thermal Enthalpies
-627.809222
Eh
Sum of electronic and thermal Free Energies
-627.861665
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.9335
70.5988
98.2271
141.0665
167.8879
186.7166
248.4239
269.6417
306.3031
327.2105
359.0964
365.0189
372.7583
383.3720
456.3417
463.6984
524.0349
594.2771
602.5142
664.1992
714.7715
721.0318
765.2993
796.4037
797.4556
843.1390
878.9802
915.0514
939.7756
968.1226
983.2587
1051.5164
1071.4055
1131.2040
1148.0435
1174.7938
1211.5128
1232.4417
1268.0600
1291.2164
1300.3165
1327.9380
1369.1994
1400.1377
1435.7812
1472.0090
1511.3075
1612.0340
1613.6366
1631.0821
1666.6630
2956.5131
3118.4641
3121.1849
3122.4779
3169.5736
3179.3452
3521.6425
3586.5101
3597.2100
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8983
-4.0377
0.0127
4.1364
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.4616
-66.1352
-80.7039
6.0553
-0.0296
0.1046
Report data
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