GENERAL INFO

Title: 000007334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4512
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: -618.871848873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3164 0.0649 1.4060 1.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8858 -81.9411 -90.0705 -1.0669 -1.3847 -1.1615

JOB |

Energies

Energy Value Units
SCF Done: -618.871861062 Eh
Zero-point correction 0.291256 Eh
Thermal correction to Energy 0.308842 Eh
Thermal correction to Enthalpy 0.309786 Eh
Thermal correction to Gibbs Free Energy 0.244876 Eh
Sum of electronic and zero-point Energies -618.580605 Eh
Sum of electronic and thermal Energies -618.563019 Eh
Sum of electronic and thermal Enthalpies -618.562075 Eh
Sum of electronic and thermal Free Energies -618.626986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3532 -0.1914 -1.3856 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9218 -82.1490 -89.6469 1.0102 1.6565 -1.4976

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