GENERAL INFO
Title:
000106854
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86318
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 10 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:
-535.837981277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8699
-1.6735
0.6047
3.3768
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.1160
-66.2631
-69.1403
-3.7794
-0.0617
1.8150
JOB
|
Energies
Energy
Value
Units
SCF Done:
-535.837972263
Eh
Zero-point correction
0.164332
Eh
Thermal correction to Energy
0.175366
Eh
Thermal correction to Enthalpy
0.176310
Eh
Thermal correction to Gibbs Free Energy
0.128275
Eh
Sum of electronic and zero-point Energies
-535.673641
Eh
Sum of electronic and thermal Energies
-535.662607
Eh
Sum of electronic and thermal Enthalpies
-535.661662
Eh
Sum of electronic and thermal Free Energies
-535.709697
Eh
IR spectrum
Selected frequency:
.... select ....
Base
61.0211
91.3999
181.5694
213.6014
226.4042
261.0832
278.8116
284.7936
328.4094
340.8200
352.0485
395.8020
434.0285
466.3383
492.8336
517.8529
582.3725
613.6053
701.0763
723.3807
734.6768
820.6482
836.4074
863.8196
944.9868
966.2138
995.3525
1054.5765
1073.3614
1092.8052
1123.5622
1142.1221
1166.1821
1178.9456
1223.7186
1273.1804
1294.8233
1311.9512
1379.2885
1387.7584
1405.3632
1447.3684
1464.1654
1469.9080
1500.9123
1601.7381
1640.3141
2843.9768
2972.4776
3064.4859
3093.9285
3144.1139
3165.4371
3185.3383
3567.9604
3571.0938
3582.9874
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8582
1.7519
0.4019
3.3764
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.6383
-66.7920
-68.7646
-3.8359
0.1638
-2.1271
Report data
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