GENERAL INFO

Title: 000007961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 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: -244.687108641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1151 -0.0001 0.0000 2.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0375 -43.6997 -54.5346 -0.0002 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -244.687108637 Eh
Zero-point correction 0.088692 Eh
Thermal correction to Energy 0.094545 Eh
Thermal correction to Enthalpy 0.095490 Eh
Thermal correction to Gibbs Free Energy 0.057630 Eh
Sum of electronic and zero-point Energies -244.598417 Eh
Sum of electronic and thermal Energies -244.592563 Eh
Sum of electronic and thermal Enthalpies -244.591619 Eh
Sum of electronic and thermal Free Energies -244.629479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1151 0.0000 0.0000 2.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6464 -43.6997 -54.5346 0.0000 0.0002 0.0000

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