GENERAL INFO

Title: 000223272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN2O2
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: -735.003814509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8023 -2.5681 0.1134 5.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4826 -101.4646 -108.9760 7.3882 0.8446 -2.1251

JOB |

Energies

Energy Value Units
SCF Done: -735.003890495 Eh
Zero-point correction 0.181273 Eh
Thermal correction to Energy 0.198270 Eh
Thermal correction to Enthalpy 0.199214 Eh
Thermal correction to Gibbs Free Energy 0.134612 Eh
Sum of electronic and zero-point Energies -734.822617 Eh
Sum of electronic and thermal Energies -734.805620 Eh
Sum of electronic and thermal Enthalpies -734.804676 Eh
Sum of electronic and thermal Free Energies -734.869279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2897 1.3005 0.0204 5.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8893 -108.0018 -109.2975 15.9376 0.0140 0.0911

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