GENERAL INFO

Title: 000225149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO
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: -920.965440326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4743 -0.3813 -1.2232 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4572 -69.2838 -79.7827 1.8709 0.5833 -0.6313

JOB |

Energies

Energy Value Units
SCF Done: -920.965446796 Eh
Zero-point correction 0.155881 Eh
Thermal correction to Energy 0.167928 Eh
Thermal correction to Enthalpy 0.168873 Eh
Thermal correction to Gibbs Free Energy 0.117174 Eh
Sum of electronic and zero-point Energies -920.809565 Eh
Sum of electronic and thermal Energies -920.797518 Eh
Sum of electronic and thermal Enthalpies -920.796574 Eh
Sum of electronic and thermal Free Energies -920.848272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4738 0.4035 1.2175 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8969 -69.1993 -79.9224 -1.9041 -0.9249 -0.3597

Report data Creative Commons License
This HTML file Creative Commons License