GENERAL INFO

Title: 000008846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8452
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: -423.827761051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9062 1.5461 -0.0048 1.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8058 -58.1533 -55.5197 -6.3586 -0.0021 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -423.827761070 Eh
Zero-point correction 0.176375 Eh
Thermal correction to Energy 0.187286 Eh
Thermal correction to Enthalpy 0.188230 Eh
Thermal correction to Gibbs Free Energy 0.138813 Eh
Sum of electronic and zero-point Energies -423.651386 Eh
Sum of electronic and thermal Energies -423.640475 Eh
Sum of electronic and thermal Enthalpies -423.639531 Eh
Sum of electronic and thermal Free Energies -423.688948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9061 -1.5461 0.0006 1.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0636 -58.1799 -55.5197 6.5859 0.0028 0.0017

Report data Creative Commons License
This HTML file Creative Commons License