GENERAL INFO

Title: 000081505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49984
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: -617.687499063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5040 0.7731 1.5722 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6150 -80.9961 -87.4760 2.9207 5.4879 -6.1996

JOB |

Energies

Energy Value Units
SCF Done: -617.687521744 Eh
Zero-point correction 0.271149 Eh
Thermal correction to Energy 0.286919 Eh
Thermal correction to Enthalpy 0.287863 Eh
Thermal correction to Gibbs Free Energy 0.226575 Eh
Sum of electronic and zero-point Energies -617.416372 Eh
Sum of electronic and thermal Energies -617.400603 Eh
Sum of electronic and thermal Enthalpies -617.399659 Eh
Sum of electronic and thermal Free Energies -617.460947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4813 0.6152 -1.6479 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2767 -79.7207 -89.2612 -1.1746 6.4137 4.9306

Report data Creative Commons License
This HTML file Creative Commons License