GENERAL INFO

Title: 000102951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Br 1 Cl 6
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: -3156.70949073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7175 2.3700 -0.0142 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2984 -148.1349 -146.9196 4.0225 -0.3686 0.1571

JOB |

Energies

Energy Value Units
SCF Done: -3156.70942131 Eh
Zero-point correction 0.121569 Eh
Thermal correction to Energy 0.138496 Eh
Thermal correction to Enthalpy 0.139440 Eh
Thermal correction to Gibbs Free Energy 0.075004 Eh
Sum of electronic and zero-point Energies -3156.587852 Eh
Sum of electronic and thermal Energies -3156.570925 Eh
Sum of electronic and thermal Enthalpies -3156.569981 Eh
Sum of electronic and thermal Free Energies -3156.634417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2083 2.1884 -1.1392 2.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5661 -146.4071 -146.6915 -0.8288 0.1761 -0.3424

Report data Creative Commons License
This HTML file Creative Commons License