GENERAL INFO

Title: 000092358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 3
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: -500.963731313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 -0.0002 -0.0004 1.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4322 -116.4939 -111.0391 0.0004 -0.0003 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -500.963731314 Eh
Zero-point correction 0.146959 Eh
Thermal correction to Energy 0.160995 Eh
Thermal correction to Enthalpy 0.161939 Eh
Thermal correction to Gibbs Free Energy 0.101252 Eh
Sum of electronic and zero-point Energies -500.816773 Eh
Sum of electronic and thermal Energies -500.802736 Eh
Sum of electronic and thermal Enthalpies -500.801792 Eh
Sum of electronic and thermal Free Energies -500.862479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 0.0001 0.0004 1.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6579 -116.4939 -111.0391 -0.0001 0.0000 0.0048

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