GENERAL INFO

Title: 000004943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.565382005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8573 0.2346 -0.0135 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9641 -76.5911 -83.7989 -3.7264 0.1246 -0.1504

JOB |

Energies

Energy Value Units
SCF Done: -542.565380845 Eh
Zero-point correction 0.267994 Eh
Thermal correction to Energy 0.282570 Eh
Thermal correction to Enthalpy 0.283515 Eh
Thermal correction to Gibbs Free Energy 0.226243 Eh
Sum of electronic and zero-point Energies -542.297387 Eh
Sum of electronic and thermal Energies -542.282810 Eh
Sum of electronic and thermal Enthalpies -542.281866 Eh
Sum of electronic and thermal Free Energies -542.339138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8576 -0.2327 0.0046 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9445 -76.6253 -83.8017 3.6122 0.0285 0.0626

Report data Creative Commons License
This HTML file Creative Commons License