GENERAL INFO

Title: 000100451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
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: -616.093768264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6962 -2.8766 -0.7259 3.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8323 -89.3845 -87.1302 -9.0082 -8.8298 -3.1578

JOB |

Energies

Energy Value Units
SCF Done: -616.093763014 Eh
Zero-point correction 0.227199 Eh
Thermal correction to Energy 0.244457 Eh
Thermal correction to Enthalpy 0.245401 Eh
Thermal correction to Gibbs Free Energy 0.178946 Eh
Sum of electronic and zero-point Energies -615.866564 Eh
Sum of electronic and thermal Energies -615.849306 Eh
Sum of electronic and thermal Enthalpies -615.848362 Eh
Sum of electronic and thermal Free Energies -615.914817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6906 2.8576 0.8024 3.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3820 -89.6361 -87.2335 7.8580 8.8204 -3.1903

Report data Creative Commons License
This HTML file Creative Commons License