GENERAL INFO

Title: 000225660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.678581503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5697 0.5138 0.3200 0.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6949 -81.1488 -87.2733 -4.8279 -0.5994 1.7980

JOB |

Energies

Energy Value Units
SCF Done: -617.678562093 Eh
Zero-point correction 0.275705 Eh
Thermal correction to Energy 0.289151 Eh
Thermal correction to Enthalpy 0.290096 Eh
Thermal correction to Gibbs Free Energy 0.236074 Eh
Sum of electronic and zero-point Energies -617.402857 Eh
Sum of electronic and thermal Energies -617.389411 Eh
Sum of electronic and thermal Enthalpies -617.388466 Eh
Sum of electronic and thermal Free Energies -617.442488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5665 -0.5081 -0.3345 0.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6874 -81.2345 -87.2377 4.7793 0.7185 1.9186

Report data Creative Commons License
This HTML file Creative Commons License