GENERAL INFO

Title: 000222340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO3
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: -1149.79410287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0799 -0.4700 -1.3805 1.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4959 -98.8925 -99.9010 1.7101 -9.6701 4.2500

JOB |

Energies

Energy Value Units
SCF Done: -1149.79401654 Eh
Zero-point correction 0.221094 Eh
Thermal correction to Energy 0.238068 Eh
Thermal correction to Enthalpy 0.239012 Eh
Thermal correction to Gibbs Free Energy 0.171920 Eh
Sum of electronic and zero-point Energies -1149.572923 Eh
Sum of electronic and thermal Energies -1149.555949 Eh
Sum of electronic and thermal Enthalpies -1149.555005 Eh
Sum of electronic and thermal Free Energies -1149.622097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0481 -0.4699 1.3824 1.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9241 -98.9243 -101.5585 -0.9225 -8.2522 -5.7796

Report data Creative Commons License
This HTML file Creative Commons License