GENERAL INFO

Title: 000289846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -508.700749589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0286 4.4735 -0.0909 4.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4969 -84.4961 -90.3372 6.6815 -0.9560 -0.3699

JOB |

Energies

Energy Value Units
SCF Done: -508.700632444 Eh
Zero-point correction 0.166447 Eh
Thermal correction to Energy 0.178227 Eh
Thermal correction to Enthalpy 0.179171 Eh
Thermal correction to Gibbs Free Energy 0.127596 Eh
Sum of electronic and zero-point Energies -508.534185 Eh
Sum of electronic and thermal Energies -508.522405 Eh
Sum of electronic and thermal Enthalpies -508.521461 Eh
Sum of electronic and thermal Free Energies -508.573037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5487 -0.6194 0.0793 4.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1877 -67.9858 -90.3734 8.0962 -0.1793 -0.2248

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