GENERAL INFO

Title: 000111609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88411
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: -463.082837868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0853 0.5722 1.1809 1.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5921 -62.5410 -64.7025 -3.8379 -2.5164 -1.5517

JOB |

Energies

Energy Value Units
SCF Done: -463.082835377 Eh
Zero-point correction 0.203332 Eh
Thermal correction to Energy 0.215904 Eh
Thermal correction to Enthalpy 0.216848 Eh
Thermal correction to Gibbs Free Energy 0.163370 Eh
Sum of electronic and zero-point Energies -462.879503 Eh
Sum of electronic and thermal Energies -462.866931 Eh
Sum of electronic and thermal Enthalpies -462.865987 Eh
Sum of electronic and thermal Free Energies -462.919465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0867 0.4515 -1.2308 1.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6822 -62.2871 -65.0195 3.6595 -2.9481 1.3673

Report data Creative Commons License
This HTML file Creative Commons License