GENERAL INFO

Title: 000189965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 7
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: -3603.30784365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 0.3431 1.4782 2.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0231 -145.4905 -143.2767 -1.0843 -2.5137 0.5638

JOB |

Energies

Energy Value Units
SCF Done: -3603.30790936 Eh
Zero-point correction 0.122144 Eh
Thermal correction to Energy 0.138825 Eh
Thermal correction to Enthalpy 0.139769 Eh
Thermal correction to Gibbs Free Energy 0.076760 Eh
Sum of electronic and zero-point Energies -3603.185766 Eh
Sum of electronic and thermal Energies -3603.169084 Eh
Sum of electronic and thermal Enthalpies -3603.168140 Eh
Sum of electronic and thermal Free Energies -3603.231150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3193 -0.3062 -1.7203 2.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1260 -145.5175 -142.2698 0.9439 0.8294 0.7011

Report data Creative Commons License
This HTML file Creative Commons License