GENERAL INFO

Title: 000030207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20966
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: -463.111332356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 -5.4678 -0.4212 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0230 -74.6374 -59.3313 -2.3375 -0.5666 -0.8963

JOB |

Energies

Energy Value Units
SCF Done: -463.111312468 Eh
Zero-point correction 0.205536 Eh
Thermal correction to Energy 0.216524 Eh
Thermal correction to Enthalpy 0.217468 Eh
Thermal correction to Gibbs Free Energy 0.169630 Eh
Sum of electronic and zero-point Energies -462.905776 Eh
Sum of electronic and thermal Energies -462.894789 Eh
Sum of electronic and thermal Enthalpies -462.893845 Eh
Sum of electronic and thermal Free Energies -462.941682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9756 -5.4687 0.0483 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0791 -75.3470 -59.2931 2.6760 -0.3614 -0.2375

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