GENERAL INFO
Title:
000066913
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39035
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:
-653.566174479
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2617
1.3882
0.8173
2.0462
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.4228
-82.5153
-86.1071
-15.0824
-4.8364
-3.3534
JOB
|
Energies
Energy
Value
Units
SCF Done:
-653.566142217
Eh
Zero-point correction
0.249123
Eh
Thermal correction to Energy
0.264486
Eh
Thermal correction to Enthalpy
0.265430
Eh
Thermal correction to Gibbs Free Energy
0.203205
Eh
Sum of electronic and zero-point Energies
-653.317019
Eh
Sum of electronic and thermal Energies
-653.301656
Eh
Sum of electronic and thermal Enthalpies
-653.300712
Eh
Sum of electronic and thermal Free Energies
-653.362937
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0719
27.5375
33.9487
48.4677
63.5587
106.4085
121.0304
141.6323
156.3280
172.8689
220.7412
286.5232
328.5639
341.0255
380.4494
413.8740
450.1310
470.7878
506.6798
510.7253
548.7284
634.4047
710.1372
729.9037
806.9572
808.2504
827.7792
837.4577
845.1946
871.6235
930.6665
962.3136
977.2500
983.0180
1000.0326
1005.5255
1026.0125
1046.5971
1073.4179
1088.6558
1106.9182
1114.6448
1120.2241
1173.4082
1180.6130
1191.5080
1209.4042
1217.5973
1227.1582
1262.5713
1304.5986
1314.8370
1329.7619
1357.6838
1373.8846
1384.5809
1398.1446
1410.0033
1414.1131
1459.9052
1461.7818
1470.2941
1477.2972
1481.9704
1492.5749
1504.3226
1587.3462
1626.5876
2939.5933
2954.0411
2967.9112
2970.4137
2973.5961
3004.0339
3005.8046
3042.5158
3050.2330
3081.0906
3082.3042
3122.7396
3125.9197
3158.6982
3163.2513
3541.3299
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2276
-1.1162
-1.1977
2.0463
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.1765
-81.1434
-87.7680
12.7901
8.3747
-2.0646
Report data
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