GENERAL INFO

Title: 000139137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71510
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: -463.092393963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2671 -1.5941 0.5415 1.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6346 -64.9435 -62.4431 4.3277 -1.3905 1.5065

JOB |

Energies

Energy Value Units
SCF Done: -463.092437608 Eh
Zero-point correction 0.203667 Eh
Thermal correction to Energy 0.216051 Eh
Thermal correction to Enthalpy 0.216995 Eh
Thermal correction to Gibbs Free Energy 0.164863 Eh
Sum of electronic and zero-point Energies -462.888771 Eh
Sum of electronic and thermal Energies -462.876387 Eh
Sum of electronic and thermal Enthalpies -462.875443 Eh
Sum of electronic and thermal Free Energies -462.927574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2661 -1.6231 0.4478 1.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6229 -65.2907 -62.1821 4.3649 -1.6537 1.2375

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