GENERAL INFO

Title: 000032786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
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: -538.029707634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2238 -1.8752 0.2073 2.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3462 -69.2845 -73.1175 6.4602 0.2346 0.0927

JOB |

Energies

Energy Value Units
SCF Done: -538.029709932 Eh
Zero-point correction 0.193490 Eh
Thermal correction to Energy 0.204714 Eh
Thermal correction to Enthalpy 0.205658 Eh
Thermal correction to Gibbs Free Energy 0.155854 Eh
Sum of electronic and zero-point Energies -537.836220 Eh
Sum of electronic and thermal Energies -537.824996 Eh
Sum of electronic and thermal Enthalpies -537.824052 Eh
Sum of electronic and thermal Free Energies -537.873856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1947 1.9016 0.1188 2.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9911 -69.5691 -73.1010 6.1632 -0.2608 0.0323

Report data Creative Commons License
This HTML file Creative Commons License