GENERAL INFO

Title: 000279574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrN
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: -530.713645804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5714 0.0007 -0.0041 5.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2041 -79.4961 -97.8054 0.0077 -0.0229 0.4171

JOB |

Energies

Energy Value Units
SCF Done: -530.713646166 Eh
Zero-point correction 0.184463 Eh
Thermal correction to Energy 0.196678 Eh
Thermal correction to Enthalpy 0.197622 Eh
Thermal correction to Gibbs Free Energy 0.144689 Eh
Sum of electronic and zero-point Energies -530.529183 Eh
Sum of electronic and thermal Energies -530.516968 Eh
Sum of electronic and thermal Enthalpies -530.516024 Eh
Sum of electronic and thermal Free Energies -530.568957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5714 -0.0012 0.0031 5.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2016 -79.4936 -97.8079 -0.0087 0.0231 0.3590

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