GENERAL INFO

Title: 000265258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.180547374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6141 0.0814 -0.6855 2.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5657 -73.5894 -75.6715 -3.2761 -0.9601 1.5945

JOB |

Energies

Energy Value Units
SCF Done: -540.180542171 Eh
Zero-point correction 0.228944 Eh
Thermal correction to Energy 0.239446 Eh
Thermal correction to Enthalpy 0.240391 Eh
Thermal correction to Gibbs Free Energy 0.193344 Eh
Sum of electronic and zero-point Energies -539.951598 Eh
Sum of electronic and thermal Energies -539.941096 Eh
Sum of electronic and thermal Enthalpies -539.940152 Eh
Sum of electronic and thermal Free Energies -539.987198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6099 -0.1112 0.6971 2.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6643 -73.5261 -75.7101 3.0082 1.0258 1.6373

Report data Creative Commons License
This HTML file Creative Commons License