GENERAL INFO
Title:
000107348
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85112
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:
-466.443810156
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4141
-1.6316
-0.9911
1.9534
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.9752
-75.1619
-64.8225
-2.0206
-1.4015
-3.2493
JOB
|
Energies
Energy
Value
Units
SCF Done:
-466.443819232
Eh
Zero-point correction
0.260745
Eh
Thermal correction to Energy
0.272393
Eh
Thermal correction to Enthalpy
0.273337
Eh
Thermal correction to Gibbs Free Energy
0.221043
Eh
Sum of electronic and zero-point Energies
-466.183074
Eh
Sum of electronic and thermal Energies
-466.171426
Eh
Sum of electronic and thermal Enthalpies
-466.170482
Eh
Sum of electronic and thermal Free Energies
-466.222776
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8626
29.9726
83.8796
98.1751
124.3191
150.9321
243.9548
279.0290
311.6366
323.8924
435.0468
451.4493
524.9495
578.5079
617.0569
642.8993
761.6414
764.1778
804.6342
818.7629
872.5617
896.4591
908.1363
914.2074
944.7416
951.1533
962.6488
973.3297
1007.5788
1024.5814
1056.4214
1070.6426
1091.7039
1103.4804
1114.1455
1126.0718
1137.9631
1174.4526
1184.0909
1191.5111
1224.8317
1228.1219
1234.2097
1249.9272
1267.1005
1269.5052
1284.7674
1289.2024
1292.8588
1295.2771
1299.0649
1301.2265
1320.1035
1328.1832
1355.5903
1368.0266
1463.1188
1463.3802
1471.0622
1471.6913
1472.2320
1488.6403
1490.1002
2913.0406
2938.5311
2967.9178
2975.0106
2976.0916
2986.3825
2989.3964
3006.4689
3010.6327
3024.4441
3036.2657
3046.1037
3051.1320
3064.3965
3068.6124
3079.5507
3081.6234
3543.4557
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4058
-1.6264
1.0029
1.9534
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.0026
-75.0224
-64.9114
2.0300
-1.4543
3.3351
Report data
This HTML file