GENERAL INFO

Title: 000088792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.676049262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4133 0.0281 -0.0026 0.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5384 -74.3227 -89.0971 -11.5651 0.0812 -0.0926

JOB |

Energies

Energy Value Units
SCF Done: -617.676038835 Eh
Zero-point correction 0.271983 Eh
Thermal correction to Energy 0.287314 Eh
Thermal correction to Enthalpy 0.288258 Eh
Thermal correction to Gibbs Free Energy 0.230875 Eh
Sum of electronic and zero-point Energies -617.404056 Eh
Sum of electronic and thermal Energies -617.388725 Eh
Sum of electronic and thermal Enthalpies -617.387781 Eh
Sum of electronic and thermal Free Energies -617.445164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 0.0434 0.0006 0.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7174 -75.1864 -89.0971 11.7922 0.0053 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License