GENERAL INFO

Title: 000257967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.342342803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 -0.9802 -0.8114 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5958 -73.1955 -81.6142 -1.2255 -1.5512 1.1679

JOB |

Energies

Energy Value Units
SCF Done: -541.342320310 Eh
Zero-point correction 0.244137 Eh
Thermal correction to Energy 0.258707 Eh
Thermal correction to Enthalpy 0.259652 Eh
Thermal correction to Gibbs Free Energy 0.200830 Eh
Sum of electronic and zero-point Energies -541.098184 Eh
Sum of electronic and thermal Energies -541.083613 Eh
Sum of electronic and thermal Enthalpies -541.082669 Eh
Sum of electronic and thermal Free Energies -541.141491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 1.1472 0.5524 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4770 -73.2512 -81.6940 1.4119 0.8959 -0.9761

Report data Creative Commons License
This HTML file Creative Commons License