GENERAL INFO
Title:
000108622
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85865
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 18 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:
-616.750403173
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4459
4.6295
-0.2039
4.8543
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.6870
-87.3702
-76.7279
-17.2033
1.1951
0.2048
JOB
|
Energies
Energy
Value
Units
SCF Done:
-616.750402627
Eh
Zero-point correction
0.262867
Eh
Thermal correction to Energy
0.277929
Eh
Thermal correction to Enthalpy
0.278873
Eh
Thermal correction to Gibbs Free Energy
0.218093
Eh
Sum of electronic and zero-point Energies
-616.487536
Eh
Sum of electronic and thermal Energies
-616.472474
Eh
Sum of electronic and thermal Enthalpies
-616.471529
Eh
Sum of electronic and thermal Free Energies
-616.532310
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-62.1897
-15.0666
28.2649
39.8889
45.4023
65.2012
72.3831
101.9526
104.2311
111.1483
178.0521
187.5169
201.4679
234.4528
254.3337
327.9842
398.8412
409.0813
460.0229
486.4675
545.5687
586.0850
672.2962
714.0669
738.7080
795.4691
810.0646
816.9801
864.2894
910.7231
927.8058
930.8298
940.3567
947.1848
1041.0028
1065.6735
1077.4718
1080.3557
1082.1644
1124.8943
1127.0575
1146.5871
1147.3364
1173.5411
1211.8625
1252.2852
1256.8509
1269.9284
1270.7523
1281.7747
1286.2877
1333.8146
1345.0553
1367.5661
1368.2612
1376.5713
1394.3485
1429.7569
1440.3051
1444.5539
1455.9498
1468.7733
1470.8697
1472.4598
1479.1748
1480.9928
1490.1099
1639.0064
1645.3407
2954.3350
2970.8136
2977.7063
2982.0295
2983.5766
2991.5327
2997.2320
3002.4853
3013.9082
3026.6815
3030.0563
3044.5673
3064.8324
3070.9346
3077.9705
3079.2971
3087.3370
3124.1425
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4280
-4.6370
0.1525
4.8543
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.7899
-87.7599
-76.7223
17.5720
-1.0060
0.0595
Report data
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