GENERAL INFO
Title:
000108252
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86111
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 16 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:
-653.582496542
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7364
0.6766
0.3601
3.8142
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8917
-77.6031
-86.1731
-0.6411
0.9052
4.3492
JOB
|
Energies
Energy
Value
Units
SCF Done:
-653.582491460
Eh
Zero-point correction
0.249624
Eh
Thermal correction to Energy
0.264601
Eh
Thermal correction to Enthalpy
0.265545
Eh
Thermal correction to Gibbs Free Energy
0.205623
Eh
Sum of electronic and zero-point Energies
-653.332868
Eh
Sum of electronic and thermal Energies
-653.317890
Eh
Sum of electronic and thermal Enthalpies
-653.316946
Eh
Sum of electronic and thermal Free Energies
-653.376868
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.4543
27.3647
49.4620
68.9131
82.6911
113.1660
141.7710
182.2428
207.6944
226.0767
245.2308
298.6638
347.6921
392.8952
412.5427
417.6028
450.1551
476.8487
481.7872
499.5558
538.1918
577.9041
634.1115
714.0365
732.8143
784.1028
804.9914
815.6695
834.5532
837.7657
924.9700
939.1212
957.2673
963.0856
968.8262
1001.8722
1005.7098
1036.6026
1046.0653
1063.5144
1077.1421
1099.4261
1125.0767
1161.6408
1179.8964
1213.6261
1213.9659
1222.0533
1243.3833
1243.8796
1287.0410
1308.4833
1315.0046
1322.0781
1361.3951
1378.9457
1387.1362
1388.3527
1399.2204
1415.8246
1456.5069
1466.9394
1471.6798
1473.4569
1489.0949
1502.3992
1588.0541
1623.1913
2952.2162
2962.7240
2978.2149
2984.9729
2987.7192
3031.6179
3035.5264
3076.7673
3076.8558
3082.7367
3121.0278
3123.6734
3158.7771
3162.0892
3523.0981
3570.2064
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7305
-0.7561
-0.2388
3.8138
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.5970
-76.0069
-87.9615
0.0594
-1.2764
1.0142
Report data
This HTML file