GENERAL INFO

Title: 000153987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -488.198371492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3755 0.0000 3.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8625 -94.6207 -104.8815 0.0000 -4.6426 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -488.198351248 Eh
Zero-point correction 0.157990 Eh
Thermal correction to Energy 0.170129 Eh
Thermal correction to Enthalpy 0.171073 Eh
Thermal correction to Gibbs Free Energy 0.116513 Eh
Sum of electronic and zero-point Energies -488.040361 Eh
Sum of electronic and thermal Energies -488.028222 Eh
Sum of electronic and thermal Enthalpies -488.027278 Eh
Sum of electronic and thermal Free Energies -488.081838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3755 0.0000 3.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7378 -88.7282 -104.0070 0.0000 5.1891 0.0000

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