GENERAL INFO

Title: 000266744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -537.983254425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0430 2.0175 -2.2605 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8479 -59.3825 -73.5545 0.2311 -7.8883 0.6224

JOB |

Energies

Energy Value Units
SCF Done: -537.983263890 Eh
Zero-point correction 0.194291 Eh
Thermal correction to Energy 0.206192 Eh
Thermal correction to Enthalpy 0.207137 Eh
Thermal correction to Gibbs Free Energy 0.155460 Eh
Sum of electronic and zero-point Energies -537.788973 Eh
Sum of electronic and thermal Energies -537.777071 Eh
Sum of electronic and thermal Enthalpies -537.776127 Eh
Sum of electronic and thermal Free Energies -537.827804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1316 1.8188 2.3073 4.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3401 -59.4829 -73.4932 1.6463 -7.4660 -0.0945

Report data Creative Commons License
This HTML file Creative Commons License