GENERAL INFO

Title: 000151815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99186
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: -463.088520696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6092 -0.8155 1.2799 1.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5328 -60.4580 -67.8832 -1.8011 3.3607 0.8739

JOB |

Energies

Energy Value Units
SCF Done: -463.088525717 Eh
Zero-point correction 0.204455 Eh
Thermal correction to Energy 0.216554 Eh
Thermal correction to Enthalpy 0.217499 Eh
Thermal correction to Gibbs Free Energy 0.163616 Eh
Sum of electronic and zero-point Energies -462.884070 Eh
Sum of electronic and thermal Energies -462.871971 Eh
Sum of electronic and thermal Enthalpies -462.871027 Eh
Sum of electronic and thermal Free Energies -462.924909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6278 -0.8124 -1.2729 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6806 -60.5431 -67.8162 1.8980 3.5380 -0.9207

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