GENERAL INFO

Title: 000007101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1
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: -475.414089241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3475 -0.0003 0.0004 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1502 -82.2671 -82.2617 0.0005 0.0023 0.5667

JOB |

Energies

Energy Value Units
SCF Done: -475.414046777 Eh
Zero-point correction 0.167668 Eh
Thermal correction to Energy 0.177594 Eh
Thermal correction to Enthalpy 0.178538 Eh
Thermal correction to Gibbs Free Energy 0.130373 Eh
Sum of electronic and zero-point Energies -475.246379 Eh
Sum of electronic and thermal Energies -475.236453 Eh
Sum of electronic and thermal Enthalpies -475.235509 Eh
Sum of electronic and thermal Free Energies -475.283674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3476 -0.0001 0.0001 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4559 -81.9478 -82.5829 0.0012 0.0013 0.4693

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