GENERAL INFO

Title: 000032851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.089418516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 4.3476 0.0878 4.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2110 -59.7622 -59.2893 0.0946 -3.2371 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -463.089424033 Eh
Zero-point correction 0.202302 Eh
Thermal correction to Energy 0.215148 Eh
Thermal correction to Enthalpy 0.216092 Eh
Thermal correction to Gibbs Free Energy 0.162846 Eh
Sum of electronic and zero-point Energies -462.887122 Eh
Sum of electronic and thermal Energies -462.874276 Eh
Sum of electronic and thermal Enthalpies -462.873332 Eh
Sum of electronic and thermal Free Energies -462.926578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 4.3485 -0.0005 4.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1717 -60.1872 -59.3285 -0.0068 -3.3331 -0.0059

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