GENERAL INFO

Title: 000144897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79717
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: -463.076262695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3292 -1.2863 -0.7337 1.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4129 -64.3029 -62.7901 -0.5719 -0.6259 -0.6818

JOB |

Energies

Energy Value Units
SCF Done: -463.076222664 Eh
Zero-point correction 0.203216 Eh
Thermal correction to Energy 0.215363 Eh
Thermal correction to Enthalpy 0.216307 Eh
Thermal correction to Gibbs Free Energy 0.165499 Eh
Sum of electronic and zero-point Energies -462.873006 Eh
Sum of electronic and thermal Energies -462.860860 Eh
Sum of electronic and thermal Enthalpies -462.859915 Eh
Sum of electronic and thermal Free Energies -462.910724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4131 1.4600 0.0077 1.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3455 -64.2709 -62.5780 -0.1179 -0.0006 -0.0281

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