GENERAL INFO

Title: 000073762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43209
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: -463.088352763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1205 2.2504 3.8613 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5582 -61.8149 -61.9372 -3.0206 4.7287 -1.9134

JOB |

Energies

Energy Value Units
SCF Done: -463.088354096 Eh
Zero-point correction 0.202394 Eh
Thermal correction to Energy 0.215201 Eh
Thermal correction to Enthalpy 0.216146 Eh
Thermal correction to Gibbs Free Energy 0.162541 Eh
Sum of electronic and zero-point Energies -462.885960 Eh
Sum of electronic and thermal Energies -462.873153 Eh
Sum of electronic and thermal Enthalpies -462.872209 Eh
Sum of electronic and thermal Free Energies -462.925813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1511 -2.4741 3.7209 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8085 -62.7862 -63.5651 -2.8199 -5.5740 1.1138

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