GENERAL INFO
Title:
000109828
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84956
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 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:
-614.352768211
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7220
3.8680
1.0227
4.3558
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.3359
-79.6808
-81.1342
4.1984
-3.2638
-0.2956
JOB
|
Energies
Energy
Value
Units
SCF Done:
-614.352793452
Eh
Zero-point correction
0.219269
Eh
Thermal correction to Energy
0.233774
Eh
Thermal correction to Enthalpy
0.234718
Eh
Thermal correction to Gibbs Free Energy
0.176260
Eh
Sum of electronic and zero-point Energies
-614.133524
Eh
Sum of electronic and thermal Energies
-614.119019
Eh
Sum of electronic and thermal Enthalpies
-614.118075
Eh
Sum of electronic and thermal Free Energies
-614.176533
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.1381
48.1509
58.3809
68.1041
97.9907
108.3594
116.1253
134.5839
166.8108
225.4878
229.6567
291.5035
315.8921
323.3467
364.3020
449.5149
505.0215
532.7974
551.5941
592.4981
640.9356
678.7137
713.9259
740.2584
813.8783
844.1762
867.7418
902.1996
916.9652
960.3244
994.5815
1032.0466
1041.1197
1051.1095
1069.8965
1073.3746
1101.5127
1124.1389
1139.1905
1193.6664
1205.4171
1221.9073
1246.3706
1282.2953
1285.2090
1296.2570
1324.5017
1363.2676
1392.8742
1395.6089
1431.9093
1439.0893
1455.5122
1458.7071
1462.0274
1474.0822
1478.0062
1486.0889
1630.2626
1675.5893
1684.1811
2971.4505
2974.5676
2985.2905
2985.5800
3001.0511
3021.9130
3030.2306
3037.5116
3043.1793
3054.7559
3077.9622
3078.8034
3081.9211
3101.6422
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0386
3.7872
-0.6902
4.3560
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.1715
-80.9493
-81.0831
-2.3537
-3.0824
-0.0970
Report data
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