GENERAL INFO

Title: 000223940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClO2
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: -842.730471760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4281 -0.1856 -1.8168 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7317 -58.8220 -60.3043 6.5711 3.4074 0.0496

JOB |

Energies

Energy Value Units
SCF Done: -842.730418252 Eh
Zero-point correction 0.116252 Eh
Thermal correction to Energy 0.126188 Eh
Thermal correction to Enthalpy 0.127133 Eh
Thermal correction to Gibbs Free Energy 0.079066 Eh
Sum of electronic and zero-point Energies -842.614166 Eh
Sum of electronic and thermal Energies -842.604230 Eh
Sum of electronic and thermal Enthalpies -842.603286 Eh
Sum of electronic and thermal Free Energies -842.651352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7267 1.3824 -0.6929 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0778 -56.9351 -59.5862 5.4250 4.0153 0.9134

Report data Creative Commons License
This HTML file Creative Commons License