GENERAL INFO

Title: 000179127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 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: -999.495709171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8204 -1.8638 -2.9032 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3376 -92.2164 -88.6619 -1.8943 -8.9089 -5.8697

JOB |

Energies

Energy Value Units
SCF Done: -999.495747215 Eh
Zero-point correction 0.215914 Eh
Thermal correction to Energy 0.228552 Eh
Thermal correction to Enthalpy 0.229496 Eh
Thermal correction to Gibbs Free Energy 0.175428 Eh
Sum of electronic and zero-point Energies -999.279833 Eh
Sum of electronic and thermal Energies -999.267195 Eh
Sum of electronic and thermal Enthalpies -999.266251 Eh
Sum of electronic and thermal Free Energies -999.320319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9975 1.7627 2.8492 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2966 -91.7342 -87.3798 1.4176 8.0052 -5.5992

Report data Creative Commons License
This HTML file Creative Commons License