GENERAL INFO

Title: 000222455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129896
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: -1149.80376558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5214 1.1874 -1.2774 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7424 -97.6202 -103.1227 -13.7544 7.8561 6.7845

JOB |

Energies

Energy Value Units
SCF Done: -1149.80377190 Eh
Zero-point correction 0.220593 Eh
Thermal correction to Energy 0.237832 Eh
Thermal correction to Enthalpy 0.238776 Eh
Thermal correction to Gibbs Free Energy 0.171960 Eh
Sum of electronic and zero-point Energies -1149.583179 Eh
Sum of electronic and thermal Energies -1149.565940 Eh
Sum of electronic and thermal Enthalpies -1149.564996 Eh
Sum of electronic and thermal Free Energies -1149.631812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4598 1.1121 -1.4102 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9476 -96.8257 -104.9133 -12.6256 7.6286 7.2356

Report data Creative Commons License
This HTML file Creative Commons License