GENERAL INFO

Title: 000110726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88886
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: -423.826955106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5309 0.4405 -0.5824 1.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2818 -53.5999 -51.6864 -6.1628 7.4206 -0.8338

JOB |

Energies

Energy Value Units
SCF Done: -423.826978161 Eh
Zero-point correction 0.180682 Eh
Thermal correction to Energy 0.188900 Eh
Thermal correction to Enthalpy 0.189845 Eh
Thermal correction to Gibbs Free Energy 0.148375 Eh
Sum of electronic and zero-point Energies -423.646296 Eh
Sum of electronic and thermal Energies -423.638078 Eh
Sum of electronic and thermal Enthalpies -423.637134 Eh
Sum of electronic and thermal Free Energies -423.678604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5430 0.4439 -0.5467 1.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9670 -53.6783 -51.9275 -6.5183 7.3787 -0.7384

Report data Creative Commons License
This HTML file Creative Commons License