GENERAL INFO

Title: 000006907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 5 Cl 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: -758.775861920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.9072 1.9675 2.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8856 -130.2621 -122.1652 -0.0005 0.0006 -2.3200

JOB |

Energies

Energy Value Units
SCF Done: -758.775894749 Eh
Zero-point correction 0.107989 Eh
Thermal correction to Energy 0.122300 Eh
Thermal correction to Enthalpy 0.123244 Eh
Thermal correction to Gibbs Free Energy 0.061593 Eh
Sum of electronic and zero-point Energies -758.667905 Eh
Sum of electronic and thermal Energies -758.653595 Eh
Sum of electronic and thermal Enthalpies -758.652651 Eh
Sum of electronic and thermal Free Energies -758.714302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0155 -1.9144 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8860 -129.5194 -122.4838 0.0000 0.0000 3.1770

Report data Creative Commons License
This HTML file Creative Commons License