GENERAL INFO

Title: 000010696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6441
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: -424.817550780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1623 1.5492 -0.0372 1.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0217 -53.5502 -63.8067 6.3453 0.0324 -0.0433

JOB |

Energies

Energy Value Units
SCF Done: -424.817549783 Eh
Zero-point correction 0.183824 Eh
Thermal correction to Energy 0.193673 Eh
Thermal correction to Enthalpy 0.194617 Eh
Thermal correction to Gibbs Free Energy 0.149594 Eh
Sum of electronic and zero-point Energies -424.633726 Eh
Sum of electronic and thermal Energies -424.623877 Eh
Sum of electronic and thermal Enthalpies -424.622933 Eh
Sum of electronic and thermal Free Energies -424.667956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 1.5737 0.0451 1.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8652 -53.8645 -63.8059 -6.5097 0.0701 0.0082

Report data Creative Commons License
This HTML file Creative Commons License