GENERAL INFO

Title: 000060967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 5
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: -143.553291883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0903 0.0390 0.7842 0.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8271 -85.3220 -84.3633 0.0104 -0.3895 0.0517

JOB |

Energies

Energy Value Units
SCF Done: -143.553293154 Eh
Zero-point correction 0.024310 Eh
Thermal correction to Energy 0.034050 Eh
Thermal correction to Enthalpy 0.034995 Eh
Thermal correction to Gibbs Free Energy -0.015649 Eh
Sum of electronic and zero-point Energies -143.528983 Eh
Sum of electronic and thermal Energies -143.519243 Eh
Sum of electronic and thermal Enthalpies -143.518299 Eh
Sum of electronic and thermal Free Energies -143.568942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1290 0.0038 -0.7798 0.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7814 -85.3242 -84.2894 0.0132 -0.6073 -0.0107

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