GENERAL INFO

Title: 000086290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -462.843745410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2313 -0.5243 0.3749 1.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4145 -57.0893 -68.3274 4.2289 0.2668 -2.3598

JOB |

Energies

Energy Value Units
SCF Done: -462.843736228 Eh
Zero-point correction 0.188949 Eh
Thermal correction to Energy 0.200238 Eh
Thermal correction to Enthalpy 0.201182 Eh
Thermal correction to Gibbs Free Energy 0.152372 Eh
Sum of electronic and zero-point Energies -462.654787 Eh
Sum of electronic and thermal Energies -462.643498 Eh
Sum of electronic and thermal Enthalpies -462.642554 Eh
Sum of electronic and thermal Free Energies -462.691364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2073 -0.6245 0.2892 1.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4515 -56.3353 -68.8576 4.0102 0.9752 -0.1385

Report data Creative Commons License
This HTML file Creative Commons License