GENERAL INFO

Title: 000012146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6612
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: -463.117252924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2663 -0.9807 -1.3546 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0585 -62.3065 -62.4098 -3.7010 -5.1306 -2.8859

JOB |

Energies

Energy Value Units
SCF Done: -463.117230993 Eh
Zero-point correction 0.207698 Eh
Thermal correction to Energy 0.218342 Eh
Thermal correction to Enthalpy 0.219286 Eh
Thermal correction to Gibbs Free Energy 0.170406 Eh
Sum of electronic and zero-point Energies -462.909533 Eh
Sum of electronic and thermal Energies -462.898889 Eh
Sum of electronic and thermal Enthalpies -462.897945 Eh
Sum of electronic and thermal Free Energies -462.946825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1817 -1.1037 -1.3363 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5025 -62.8618 -62.5894 -3.5997 -4.7577 -3.2301

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