GENERAL INFO

Title: 000281550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2O
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: -698.048570538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9572 0.1010 -1.0020 2.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5553 -101.6602 -112.5769 -26.0688 0.7905 -3.0207

JOB |

Energies

Energy Value Units
SCF Done: -698.048574739 Eh
Zero-point correction 0.190660 Eh
Thermal correction to Energy 0.204366 Eh
Thermal correction to Enthalpy 0.205311 Eh
Thermal correction to Gibbs Free Energy 0.149612 Eh
Sum of electronic and zero-point Energies -697.857915 Eh
Sum of electronic and thermal Energies -697.844208 Eh
Sum of electronic and thermal Enthalpies -697.843264 Eh
Sum of electronic and thermal Free Energies -697.898962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 0.7451 1.0252 2.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4710 -84.8199 -112.4749 20.4804 -1.0910 3.6289

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