GENERAL INFO
Title:
000057987
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35613
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12 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:
-613.155888420
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0464
-0.8812
1.8078
2.2671
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.5280
-68.9356
-82.7522
-1.5477
3.4201
-1.4606
JOB
|
Energies
Energy
Value
Units
SCF Done:
-613.155901251
Eh
Zero-point correction
0.199159
Eh
Thermal correction to Energy
0.211895
Eh
Thermal correction to Enthalpy
0.212839
Eh
Thermal correction to Gibbs Free Energy
0.158754
Eh
Sum of electronic and zero-point Energies
-612.956742
Eh
Sum of electronic and thermal Energies
-612.944006
Eh
Sum of electronic and thermal Enthalpies
-612.943062
Eh
Sum of electronic and thermal Free Energies
-612.997148
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.5901
50.7071
59.8238
78.2407
115.6474
171.8885
195.9820
216.5676
261.8350
299.2444
323.5946
411.9394
417.0140
494.2532
505.2295
572.5091
597.4922
610.9722
636.9151
690.2917
699.3724
754.0020
757.5184
812.0294
822.3986
836.8425
892.6873
911.0567
962.4207
968.2329
982.8925
984.8637
1018.8135
1024.6086
1066.7478
1086.3435
1094.7296
1132.7998
1167.1516
1180.7831
1208.0905
1238.6181
1266.0074
1277.2611
1315.2433
1339.1623
1359.1985
1387.8917
1396.6772
1443.6765
1456.1561
1473.2973
1477.4937
1486.1700
1594.0395
1611.4385
1681.4621
2992.0388
2993.9149
3007.9492
3057.7453
3085.7918
3105.1909
3128.8000
3137.6159
3152.1984
3162.3257
3173.3745
3510.8805
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9995
1.1242
-1.6960
2.2670
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.8811
-68.1758
-83.3210
2.1363
-2.3631
-0.7174
Report data
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