GENERAL INFO

Title: 000192203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -618.899462749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2398 1.3089 -0.0890 1.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3101 -91.6664 -83.3651 3.1386 2.4088 0.7805

JOB |

Energies

Energy Value Units
SCF Done: -618.899491839 Eh
Zero-point correction 0.297041 Eh
Thermal correction to Energy 0.311870 Eh
Thermal correction to Enthalpy 0.312814 Eh
Thermal correction to Gibbs Free Energy 0.253595 Eh
Sum of electronic and zero-point Energies -618.602451 Eh
Sum of electronic and thermal Energies -618.587622 Eh
Sum of electronic and thermal Enthalpies -618.586678 Eh
Sum of electronic and thermal Free Energies -618.645896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2464 -1.3052 0.1220 1.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2443 -91.6573 -83.4377 -3.0955 -2.2842 0.8961

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