GENERAL INFO

Title: 000061967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.309586312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3785 2.0542 0.0610 2.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2905 -88.1720 -77.3311 -4.3815 0.0842 -0.4613

JOB |

Energies

Energy Value Units
SCF Done: -615.309589523 Eh
Zero-point correction 0.227271 Eh
Thermal correction to Energy 0.240821 Eh
Thermal correction to Enthalpy 0.241765 Eh
Thermal correction to Gibbs Free Energy 0.185388 Eh
Sum of electronic and zero-point Energies -615.082318 Eh
Sum of electronic and thermal Energies -615.068769 Eh
Sum of electronic and thermal Enthalpies -615.067824 Eh
Sum of electronic and thermal Free Energies -615.124201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3577 -2.0589 0.0024 2.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1009 -88.3694 -77.3185 -3.8916 -0.0140 0.0734

Report data Creative Commons License
This HTML file Creative Commons License