GENERAL INFO

Title: 000011261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 1
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: -311.832103493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9643 0.8891 1.1930 1.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8314 -43.8541 -47.4607 3.0774 -0.4200 -1.1111

JOB |

Energies

Energy Value Units
SCF Done: -311.832148060 Eh
Zero-point correction 0.189122 Eh
Thermal correction to Energy 0.198731 Eh
Thermal correction to Enthalpy 0.199675 Eh
Thermal correction to Gibbs Free Energy 0.155253 Eh
Sum of electronic and zero-point Energies -311.643026 Eh
Sum of electronic and thermal Energies -311.633417 Eh
Sum of electronic and thermal Enthalpies -311.632473 Eh
Sum of electronic and thermal Free Energies -311.676895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9225 -0.9527 -1.1765 1.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0634 -43.7116 -47.4007 -3.0502 0.4401 -1.2043

Report data Creative Commons License
This HTML file Creative Commons License