GENERAL INFO

Title: 000189818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -805.548348836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1772 -2.2834 -0.5982 2.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3047 -61.3899 -57.3925 -1.5540 -8.2861 -2.0440

JOB |

Energies

Energy Value Units
SCF Done: -805.548358038 Eh
Zero-point correction 0.115946 Eh
Thermal correction to Energy 0.126591 Eh
Thermal correction to Enthalpy 0.127535 Eh
Thermal correction to Gibbs Free Energy 0.076755 Eh
Sum of electronic and zero-point Energies -805.432412 Eh
Sum of electronic and thermal Energies -805.421767 Eh
Sum of electronic and thermal Enthalpies -805.420823 Eh
Sum of electronic and thermal Free Energies -805.471603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3237 -2.2012 0.8081 2.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7214 -59.8028 -56.8493 -0.9645 -7.4580 1.4437

Report data Creative Commons License
This HTML file Creative Commons License