GENERAL INFO
Title:
000108398
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86024
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 18 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:
-466.422765206
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6531
0.6409
0.6240
1.8796
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.7702
-67.1635
-69.8735
3.2911
-0.0079
-1.2364
JOB
|
Energies
Energy
Value
Units
SCF Done:
-466.422769040
Eh
Zero-point correction
0.257558
Eh
Thermal correction to Energy
0.270088
Eh
Thermal correction to Enthalpy
0.271032
Eh
Thermal correction to Gibbs Free Energy
0.219127
Eh
Sum of electronic and zero-point Energies
-466.165211
Eh
Sum of electronic and thermal Energies
-466.152681
Eh
Sum of electronic and thermal Enthalpies
-466.151737
Eh
Sum of electronic and thermal Free Energies
-466.203642
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.4178
67.4535
114.7852
121.8892
170.8876
197.5485
220.6165
243.4465
263.0433
274.4353
341.1193
352.7701
382.1710
402.0795
417.0688
444.3398
533.4293
553.0875
697.3741
744.2121
774.6924
806.4997
819.7212
876.7310
911.2759
926.8643
951.7148
964.5635
971.5792
998.9401
1009.1736
1022.9329
1052.3618
1072.9327
1089.4431
1130.1275
1140.5354
1170.1769
1195.8856
1207.2918
1233.1494
1244.6451
1269.7729
1295.9543
1312.1069
1319.4794
1336.9688
1347.4982
1361.8577
1373.1809
1375.9542
1392.2583
1394.6998
1442.9216
1444.1129
1461.0482
1462.9729
1464.4544
1471.3982
1474.6557
1486.6443
1493.3189
1694.2971
2890.5344
2941.4826
2944.4551
2957.5714
2964.9032
2967.2174
2970.3585
2977.0819
3012.9215
3029.9062
3032.8150
3058.4893
3062.6897
3069.4168
3072.4624
3078.5680
3097.7109
3100.3740
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6674
-0.5622
0.6596
1.8792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.6884
-66.8557
-70.1046
3.2214
-0.3850
0.8929
Report data
This HTML file