GENERAL INFO

Title: 000229406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.287037172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3572 2.8593 1.2998 3.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8116 -63.9249 -64.0812 1.6648 -3.1057 -2.0392

JOB |

Energies

Energy Value Units
SCF Done: -464.287005893 Eh
Zero-point correction 0.225717 Eh
Thermal correction to Energy 0.237726 Eh
Thermal correction to Enthalpy 0.238671 Eh
Thermal correction to Gibbs Free Energy 0.188637 Eh
Sum of electronic and zero-point Energies -464.061289 Eh
Sum of electronic and thermal Energies -464.049280 Eh
Sum of electronic and thermal Enthalpies -464.048335 Eh
Sum of electronic and thermal Free Energies -464.098369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2648 2.6360 1.7768 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5467 -66.1236 -63.3727 1.7058 -3.1430 -0.8053

Report data Creative Commons License
This HTML file Creative Commons License