GENERAL INFO

Title: 000169409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.746084321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5297 1.0775 1.6489 3.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6173 -52.1358 -52.6091 3.7730 5.0919 -0.2944

JOB |

Energies

Energy Value Units
SCF Done: -423.746099790 Eh
Zero-point correction 0.173913 Eh
Thermal correction to Energy 0.185228 Eh
Thermal correction to Enthalpy 0.186172 Eh
Thermal correction to Gibbs Free Energy 0.136967 Eh
Sum of electronic and zero-point Energies -423.572186 Eh
Sum of electronic and thermal Energies -423.560872 Eh
Sum of electronic and thermal Enthalpies -423.559927 Eh
Sum of electronic and thermal Free Energies -423.609133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5755 -1.1271 -1.5414 3.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2086 -51.8725 -52.8194 -3.8390 -4.5995 -0.2978

Report data Creative Commons License
This HTML file Creative Commons License