GENERAL INFO

Title: 000099862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63162
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: -538.028655516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 -1.0382 -1.0774 1.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2137 -64.8538 -74.0998 2.5841 0.3121 -1.8879

JOB |

Energies

Energy Value Units
SCF Done: -538.028688353 Eh
Zero-point correction 0.195816 Eh
Thermal correction to Energy 0.207425 Eh
Thermal correction to Enthalpy 0.208369 Eh
Thermal correction to Gibbs Free Energy 0.156645 Eh
Sum of electronic and zero-point Energies -537.832873 Eh
Sum of electronic and thermal Energies -537.821264 Eh
Sum of electronic and thermal Enthalpies -537.820320 Eh
Sum of electronic and thermal Free Energies -537.872044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4947 1.0197 1.0555 1.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1092 -65.0513 -74.1856 -2.4224 0.3006 -2.0499

Report data Creative Commons License
This HTML file Creative Commons License