GENERAL INFO

Title: 000007704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4175
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: -463.108737163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5126 4.9017 0.7405 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1288 -66.6746 -59.4651 -10.8083 -2.0058 -0.2647

JOB |

Energies

Energy Value Units
SCF Done: -463.108731322 Eh
Zero-point correction 0.206897 Eh
Thermal correction to Energy 0.217823 Eh
Thermal correction to Enthalpy 0.218767 Eh
Thermal correction to Gibbs Free Energy 0.169428 Eh
Sum of electronic and zero-point Energies -462.901835 Eh
Sum of electronic and thermal Energies -462.890908 Eh
Sum of electronic and thermal Enthalpies -462.889964 Eh
Sum of electronic and thermal Free Energies -462.939303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3889 -4.9484 0.6685 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8846 -67.4118 -59.4290 -11.3299 1.8903 0.1308

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