GENERAL INFO

Title: 000143866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77619
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: -463.083347313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1838 -1.5424 -0.0808 1.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6580 -68.2054 -58.2388 -1.1866 -1.1345 0.6493

JOB |

Energies

Energy Value Units
SCF Done: -463.083344311 Eh
Zero-point correction 0.203099 Eh
Thermal correction to Energy 0.214712 Eh
Thermal correction to Enthalpy 0.215656 Eh
Thermal correction to Gibbs Free Energy 0.164832 Eh
Sum of electronic and zero-point Energies -462.880245 Eh
Sum of electronic and thermal Energies -462.868632 Eh
Sum of electronic and thermal Enthalpies -462.867688 Eh
Sum of electronic and thermal Free Energies -462.918512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1810 -1.3607 0.7354 1.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7118 -64.6067 -62.0943 -1.6156 0.1425 4.9241

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