GENERAL INFO

Title: 000033706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -424.809625680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9438 -1.1722 0.4991 2.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4097 -55.8413 -60.0117 -4.6878 0.7700 1.0580

JOB |

Energies

Energy Value Units
SCF Done: -424.809652603 Eh
Zero-point correction 0.184325 Eh
Thermal correction to Energy 0.195224 Eh
Thermal correction to Enthalpy 0.196168 Eh
Thermal correction to Gibbs Free Energy 0.146563 Eh
Sum of electronic and zero-point Energies -424.625328 Eh
Sum of electronic and thermal Energies -424.614429 Eh
Sum of electronic and thermal Enthalpies -424.613484 Eh
Sum of electronic and thermal Free Energies -424.663089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1821 -0.5945 -0.5345 2.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0269 -53.9886 -60.0791 1.8765 1.0945 -0.1844

Report data Creative Commons License
This HTML file Creative Commons License