GENERAL INFO

Title: 000234377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrN
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: -529.489798156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6413 1.9798 -2.7921 4.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4160 -81.1672 -96.9757 -3.4548 15.8452 -0.3609

JOB |

Energies

Energy Value Units
SCF Done: -529.489787720 Eh
Zero-point correction 0.161039 Eh
Thermal correction to Energy 0.172783 Eh
Thermal correction to Enthalpy 0.173727 Eh
Thermal correction to Gibbs Free Energy 0.121096 Eh
Sum of electronic and zero-point Energies -529.328749 Eh
Sum of electronic and thermal Energies -529.317005 Eh
Sum of electronic and thermal Enthalpies -529.316060 Eh
Sum of electronic and thermal Free Energies -529.368692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8201 1.0539 -3.0445 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1648 -79.7374 -98.2423 2.3525 14.5294 -6.0299

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