GENERAL INFO

Title: 000029098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22600
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: -463.017714695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8832 0.0400 -0.0690 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1613 -58.0765 -61.2908 2.6360 8.2926 -5.7030

JOB |

Energies

Energy Value Units
SCF Done: -463.017704324 Eh
Zero-point correction 0.201119 Eh
Thermal correction to Energy 0.213475 Eh
Thermal correction to Enthalpy 0.214419 Eh
Thermal correction to Gibbs Free Energy 0.163096 Eh
Sum of electronic and zero-point Energies -462.816585 Eh
Sum of electronic and thermal Energies -462.804229 Eh
Sum of electronic and thermal Enthalpies -462.803285 Eh
Sum of electronic and thermal Free Energies -462.854609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8836 0.0451 -0.0520 2.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3522 -56.8623 -62.5799 1.8734 8.5228 -5.2061

Report data Creative Commons License
This HTML file Creative Commons License