GENERAL INFO
Title:
000108456
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85973
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 O 1
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:
-581.762685921
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.0571
1.8071
-0.5013
6.3407
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.8756
-85.4451
-80.3711
-6.8539
-2.6031
-0.0554
JOB
|
Energies
Energy
Value
Units
SCF Done:
-581.762698467
Eh
Zero-point correction
0.291830
Eh
Thermal correction to Energy
0.309351
Eh
Thermal correction to Enthalpy
0.310295
Eh
Thermal correction to Gibbs Free Energy
0.244493
Eh
Sum of electronic and zero-point Energies
-581.470869
Eh
Sum of electronic and thermal Energies
-581.453348
Eh
Sum of electronic and thermal Enthalpies
-581.452404
Eh
Sum of electronic and thermal Free Energies
-581.518205
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.3533
34.4850
39.2296
64.8222
80.8607
95.3954
103.7114
128.4754
147.0812
162.4439
181.5098
195.4869
230.7880
257.8080
276.6858
298.2468
322.6256
350.6908
381.9438
413.6312
449.7320
459.8970
476.9891
495.1254
516.0549
557.8152
672.3260
767.3877
799.3824
824.1794
843.9501
865.9200
896.7872
912.5542
937.2422
947.9368
973.0536
993.5023
994.8637
1003.3398
1019.0318
1029.8993
1036.9059
1047.5101
1081.9437
1114.0829
1152.9838
1181.8179
1197.3752
1200.0423
1232.1174
1242.9201
1311.6394
1329.3951
1343.5382
1363.8954
1367.3973
1387.5972
1389.0563
1394.2096
1400.0054
1409.6689
1451.9801
1454.6559
1457.5507
1463.1136
1465.8819
1469.7542
1473.4351
1475.2080
1479.6832
1485.6934
1574.7216
1599.3462
1642.7169
1696.3707
2855.8827
2948.5805
2959.0135
2964.2019
2967.3974
2970.7264
2978.2781
3024.1682
3030.2875
3033.3588
3041.5412
3046.1931
3057.8745
3069.5680
3081.5999
3084.0593
3088.9289
3093.0283
3100.8397
3108.5250
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.9706
-2.1353
0.0688
6.3413
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.9897
-86.1065
-80.8284
8.2034
4.9215
-0.9412
Report data
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