GENERAL INFO

Title: 000086046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -461.898184000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 -1.5642 0.8269 1.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8131 -62.8251 -57.5397 1.0883 -2.2969 4.4928

JOB |

Energies

Energy Value Units
SCF Done: -461.898259045 Eh
Zero-point correction 0.184166 Eh
Thermal correction to Energy 0.194104 Eh
Thermal correction to Enthalpy 0.195048 Eh
Thermal correction to Gibbs Free Energy 0.149037 Eh
Sum of electronic and zero-point Energies -461.714093 Eh
Sum of electronic and thermal Energies -461.704155 Eh
Sum of electronic and thermal Enthalpies -461.703211 Eh
Sum of electronic and thermal Free Energies -461.749222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -0.5046 1.6937 1.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2068 -55.8228 -64.2680 -2.0772 1.9115 2.9651

Report data Creative Commons License
This HTML file Creative Commons License