GENERAL INFO

Title: 000018379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.810829071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.7913 1.2734 1.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7712 -71.3240 -81.3550 0.0467 0.0081 -2.7038

JOB |

Energies

Energy Value Units
SCF Done: -542.810842693 Eh
Zero-point correction 0.283143 Eh
Thermal correction to Energy 0.298747 Eh
Thermal correction to Enthalpy 0.299692 Eh
Thermal correction to Gibbs Free Energy 0.238306 Eh
Sum of electronic and zero-point Energies -542.527699 Eh
Sum of electronic and thermal Energies -542.512095 Eh
Sum of electronic and thermal Enthalpies -542.511151 Eh
Sum of electronic and thermal Free Energies -542.572536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.7370 -1.3056 1.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7712 -71.1080 -81.6256 -0.0146 -0.0113 -2.2842

Report data Creative Commons License
This HTML file Creative Commons License