GENERAL INFO

Title: 000074127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 4
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: -361.529370453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 -2.4419 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3062 -113.3174 -98.0342 0.0007 0.0001 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -361.529370453 Eh
Zero-point correction 0.114655 Eh
Thermal correction to Energy 0.127721 Eh
Thermal correction to Enthalpy 0.128665 Eh
Thermal correction to Gibbs Free Energy 0.068494 Eh
Sum of electronic and zero-point Energies -361.414715 Eh
Sum of electronic and thermal Energies -361.401649 Eh
Sum of electronic and thermal Enthalpies -361.400705 Eh
Sum of electronic and thermal Free Energies -361.460876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 2.4419 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3062 -113.3174 -96.5054 -0.0002 0.0000 -0.0005

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