GENERAL INFO

Title: 000273121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170749
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: -529.503598822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0251 3.4944 1.4973 5.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1165 -91.0440 -94.0727 -6.3817 -7.5154 2.8074

JOB |

Energies

Energy Value Units
SCF Done: -529.503545619 Eh
Zero-point correction 0.161607 Eh
Thermal correction to Energy 0.173258 Eh
Thermal correction to Enthalpy 0.174202 Eh
Thermal correction to Gibbs Free Energy 0.121737 Eh
Sum of electronic and zero-point Energies -529.341939 Eh
Sum of electronic and thermal Energies -529.330288 Eh
Sum of electronic and thermal Enthalpies -529.329344 Eh
Sum of electronic and thermal Free Energies -529.381808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6757 -3.9388 1.2772 5.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4598 -93.8708 -91.1538 -1.4149 7.0996 -2.8825

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