GENERAL INFO

Title: 000275994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O
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: -386.726858651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4505 -1.8164 -0.2168 2.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8354 -56.0317 -54.1638 4.4003 1.9293 0.5195

JOB |

Energies

Energy Value Units
SCF Done: -386.726858907 Eh
Zero-point correction 0.182333 Eh
Thermal correction to Energy 0.190148 Eh
Thermal correction to Enthalpy 0.191092 Eh
Thermal correction to Gibbs Free Energy 0.150131 Eh
Sum of electronic and zero-point Energies -386.544526 Eh
Sum of electronic and thermal Energies -386.536711 Eh
Sum of electronic and thermal Enthalpies -386.535767 Eh
Sum of electronic and thermal Free Energies -386.576727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4632 1.8093 -0.1906 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9979 -55.8818 -54.1872 4.4912 -1.8562 -0.5611

Report data Creative Commons License
This HTML file Creative Commons License