GENERAL INFO

Title: 000077501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47990
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: -463.010891461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5812 -58.1489 -64.9206 -10.7764 1.1094 -0.4867

JOB |

Energies

Energy Value Units
SCF Done: -463.010901280 Eh
Zero-point correction 0.202551 Eh
Thermal correction to Energy 0.215471 Eh
Thermal correction to Enthalpy 0.216416 Eh
Thermal correction to Gibbs Free Energy 0.160762 Eh
Sum of electronic and zero-point Energies -462.808351 Eh
Sum of electronic and thermal Energies -462.795430 Eh
Sum of electronic and thermal Enthalpies -462.794486 Eh
Sum of electronic and thermal Free Energies -462.850139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4028 -58.2984 -64.9495 10.9272 0.0577 0.0824

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