GENERAL INFO

Title: 000061135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45068
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: -463.089172981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3330 1.7296 0.6259 1.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1291 -65.5875 -62.3413 4.2119 0.3580 -1.0624

JOB |

Energies

Energy Value Units
SCF Done: -463.089174962 Eh
Zero-point correction 0.203393 Eh
Thermal correction to Energy 0.215874 Eh
Thermal correction to Enthalpy 0.216819 Eh
Thermal correction to Gibbs Free Energy 0.163941 Eh
Sum of electronic and zero-point Energies -462.885782 Eh
Sum of electronic and thermal Energies -462.873300 Eh
Sum of electronic and thermal Enthalpies -462.872356 Eh
Sum of electronic and thermal Free Energies -462.925234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3628 1.7249 -0.6222 1.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9353 -65.8607 -62.3344 -4.0307 0.3255 1.0957

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