GENERAL INFO

Title: 000118949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 3
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: -347.518814660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7589 0.0300 0.1004 0.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7889 -91.2260 -94.2270 0.1377 -0.2971 -2.3586

JOB |

Energies

Energy Value Units
SCF Done: -347.518824714 Eh
Zero-point correction 0.100386 Eh
Thermal correction to Energy 0.111794 Eh
Thermal correction to Enthalpy 0.112738 Eh
Thermal correction to Gibbs Free Energy 0.059655 Eh
Sum of electronic and zero-point Energies -347.418439 Eh
Sum of electronic and thermal Energies -347.407030 Eh
Sum of electronic and thermal Enthalpies -347.406086 Eh
Sum of electronic and thermal Free Energies -347.459170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7542 0.0696 0.1171 0.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2709 -90.7032 -94.7316 -0.1543 -0.6094 -1.8982

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