GENERAL INFO

Title: 000012006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 2
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: -296.722488942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5143 -0.5141 0.0009 0.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0414 -63.2554 -74.9819 3.1208 -0.0008 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -296.722421333 Eh
Zero-point correction 0.105743 Eh
Thermal correction to Energy 0.114788 Eh
Thermal correction to Enthalpy 0.115732 Eh
Thermal correction to Gibbs Free Energy 0.069394 Eh
Sum of electronic and zero-point Energies -296.616679 Eh
Sum of electronic and thermal Energies -296.607634 Eh
Sum of electronic and thermal Enthalpies -296.606689 Eh
Sum of electronic and thermal Free Energies -296.653028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4454 0.5747 0.0006 0.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5532 -62.5524 -74.9826 1.5259 0.0008 -0.0004

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