GENERAL INFO
Title:
000068142
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40636
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 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:
-656.959117575
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6939
-1.4911
0.2127
1.6584
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.9783
-86.9862
-94.2915
-0.6051
3.1973
-3.0213
JOB
|
Energies
Energy
Value
Units
SCF Done:
-656.959087670
Eh
Zero-point correction
0.300455
Eh
Thermal correction to Energy
0.317392
Eh
Thermal correction to Enthalpy
0.318336
Eh
Thermal correction to Gibbs Free Energy
0.253668
Eh
Sum of electronic and zero-point Energies
-656.658632
Eh
Sum of electronic and thermal Energies
-656.641696
Eh
Sum of electronic and thermal Enthalpies
-656.640752
Eh
Sum of electronic and thermal Free Energies
-656.705419
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0415
35.6479
38.5823
58.5180
94.3565
98.7103
124.8550
141.9629
194.4218
207.1960
222.2689
226.7720
228.0051
277.6284
310.2783
325.9042
343.4711
364.5903
402.5004
453.0833
497.7981
506.3933
519.9012
576.7381
596.0685
639.7309
693.8462
721.6341
731.8135
761.4424
815.8237
824.2563
837.1303
867.3932
888.6456
906.3080
959.1905
964.6464
982.4355
996.5633
998.0557
1027.9053
1042.0166
1073.0020
1079.7436
1095.2757
1117.0800
1126.7945
1142.5750
1169.5402
1184.7548
1188.9376
1220.0959
1230.3447
1266.1944
1267.9641
1281.1439
1288.1343
1294.1891
1296.3262
1304.8852
1331.5769
1342.3739
1351.6272
1354.4051
1387.2916
1406.0073
1461.5780
1462.6882
1464.4699
1466.8974
1471.8693
1476.0408
1478.8443
1485.8576
1489.2205
1495.8664
1612.0117
1633.2250
2949.5951
2950.5139
2957.5715
2967.2713
2970.6768
2971.1848
2980.2390
2984.7691
2993.9993
3009.8137
3020.9897
3034.4796
3050.3149
3067.5613
3070.4565
3112.0417
3146.9867
3158.4139
3583.0499
3585.4234
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6728
-1.5157
0.0004
1.6583
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.2659
-86.3029
-95.0078
-0.6586
3.0470
-1.9584
Report data
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