GENERAL INFO

Title: 000103953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -386.708394354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 -3.2854 0.8162 3.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4255 -57.0214 -55.3112 2.6712 -1.3863 1.4410

JOB |

Energies

Energy Value Units
SCF Done: -386.708388449 Eh
Zero-point correction 0.175791 Eh
Thermal correction to Energy 0.186582 Eh
Thermal correction to Enthalpy 0.187526 Eh
Thermal correction to Gibbs Free Energy 0.138900 Eh
Sum of electronic and zero-point Energies -386.532598 Eh
Sum of electronic and thermal Energies -386.521807 Eh
Sum of electronic and thermal Enthalpies -386.520863 Eh
Sum of electronic and thermal Free Energies -386.569489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2609 3.3141 -0.7762 3.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7543 -57.0204 -55.2029 -2.9822 1.4852 1.2826

Report data Creative Commons License
This HTML file Creative Commons License