GENERAL INFO

Title: 000179397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110119
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: -542.571291744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2549 -0.2286 -0.0003 1.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3747 -71.7029 -83.4557 4.2732 -0.0012 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -542.571296550 Eh
Zero-point correction 0.266792 Eh
Thermal correction to Energy 0.281551 Eh
Thermal correction to Enthalpy 0.282496 Eh
Thermal correction to Gibbs Free Energy 0.226424 Eh
Sum of electronic and zero-point Energies -542.304504 Eh
Sum of electronic and thermal Energies -542.289745 Eh
Sum of electronic and thermal Enthalpies -542.288801 Eh
Sum of electronic and thermal Free Energies -542.344872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2565 0.2198 -0.0003 1.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4391 -71.7612 -83.4557 4.3207 -0.0003 -0.0020

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