GENERAL INFO

Title: 000015221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -209.312448853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0120 0.9753 0.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0593 -88.5572 -84.0470 1.6197 -0.0294 0.0500

JOB |

Energies

Energy Value Units
SCF Done: -209.312410221 Eh
Zero-point correction 0.092120 Eh
Thermal correction to Energy 0.102774 Eh
Thermal correction to Enthalpy 0.103719 Eh
Thermal correction to Gibbs Free Energy 0.050272 Eh
Sum of electronic and zero-point Energies -209.220291 Eh
Sum of electronic and thermal Energies -209.209636 Eh
Sum of electronic and thermal Enthalpies -209.208692 Eh
Sum of electronic and thermal Free Energies -209.262138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0021 0.9754 0.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1990 -88.4185 -83.9996 1.1286 -0.0031 0.0059

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