GENERAL INFO
Title:
000106867
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86308
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 24 O 2
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:
-697.418137596
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7218
-0.8710
-1.3898
1.7920
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.5105
-98.6667
-102.5366
-3.0011
-4.3000
-2.4464
JOB
|
Energies
Energy
Value
Units
SCF Done:
-697.417987017
Eh
Zero-point correction
0.352011
Eh
Thermal correction to Energy
0.369647
Eh
Thermal correction to Enthalpy
0.370591
Eh
Thermal correction to Gibbs Free Energy
0.306413
Eh
Sum of electronic and zero-point Energies
-697.065976
Eh
Sum of electronic and thermal Energies
-697.048340
Eh
Sum of electronic and thermal Enthalpies
-697.047396
Eh
Sum of electronic and thermal Free Energies
-697.111574
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.0582
42.8399
57.9351
61.0913
80.5694
135.1108
180.1752
187.6113
204.0138
208.4128
226.4651
229.9786
237.2852
259.2254
280.5524
289.7711
311.6392
334.7114
352.5780
370.8698
435.3694
457.7216
465.0437
509.5342
539.2705
577.7860
597.6907
668.5591
685.4069
741.2426
797.4497
800.5740
814.8671
848.7493
866.8041
876.5382
881.9077
901.2771
915.6144
922.8271
940.6911
947.9575
956.8584
971.0201
982.0522
1003.5391
1005.6764
1025.7378
1056.4291
1075.1182
1086.7354
1097.9487
1107.1497
1109.4959
1146.0799
1160.6750
1171.9009
1192.8243
1213.2537
1218.0712
1222.9460
1230.6717
1247.3937
1266.2076
1272.7444
1277.0526
1288.5840
1299.9797
1312.1814
1325.0096
1343.8245
1358.0092
1378.3857
1382.1907
1394.1318
1397.1729
1445.2163
1458.1493
1465.7510
1468.3086
1470.1976
1474.5898
1477.9686
1478.7180
1479.3804
1483.7564
1486.2212
1488.8909
1505.7036
1630.0427
2968.2555
2973.9743
2974.5651
2978.4067
2981.3358
2997.3695
2998.6692
3005.9640
3010.0571
3014.0259
3040.3336
3048.6667
3059.1215
3059.4901
3062.9816
3065.3197
3065.6360
3067.7540
3073.1753
3076.2605
3079.2764
3081.5862
3084.4657
3092.3913
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6221
-1.1018
1.2687
1.7918
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.8549
-99.8562
-101.9921
2.7826
-3.6320
3.2089
Report data
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