GENERAL INFO

Title: 000281941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.882138302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0324 3.1906 -2.5428 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8873 -68.7650 -61.1661 -0.6377 -6.8362 -0.7052

JOB |

Energies

Energy Value Units
SCF Done: -461.882111459 Eh
Zero-point correction 0.186253 Eh
Thermal correction to Energy 0.195290 Eh
Thermal correction to Enthalpy 0.196234 Eh
Thermal correction to Gibbs Free Energy 0.152205 Eh
Sum of electronic and zero-point Energies -461.695858 Eh
Sum of electronic and thermal Energies -461.686822 Eh
Sum of electronic and thermal Enthalpies -461.685878 Eh
Sum of electronic and thermal Free Energies -461.729907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4115 -3.7517 1.8617 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4946 -68.0022 -57.8782 2.4319 6.9647 -0.1295

Report data Creative Commons License
This HTML file Creative Commons License