GENERAL INFO

Title: 000014455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -425.057131992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8492 0.5955 -1.3843 1.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2478 -52.0139 -60.5630 0.1224 4.1117 3.0343

JOB |

Energies

Energy Value Units
SCF Done: -425.057155281 Eh
Zero-point correction 0.198696 Eh
Thermal correction to Energy 0.210057 Eh
Thermal correction to Enthalpy 0.211001 Eh
Thermal correction to Gibbs Free Energy 0.161813 Eh
Sum of electronic and zero-point Energies -424.858459 Eh
Sum of electronic and thermal Energies -424.847098 Eh
Sum of electronic and thermal Enthalpies -424.846154 Eh
Sum of electronic and thermal Free Energies -424.895342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 0.5575 -1.4272 1.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3012 -51.6626 -61.0336 0.0115 4.0055 2.7543

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