GENERAL INFO

Title: 000238696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145290
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: -735.013190485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7882 -3.0951 0.0860 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1597 -121.7823 -107.5449 -7.6355 1.2252 -4.3898

JOB |

Energies

Energy Value Units
SCF Done: -735.013248065 Eh
Zero-point correction 0.185970 Eh
Thermal correction to Energy 0.200211 Eh
Thermal correction to Enthalpy 0.201155 Eh
Thermal correction to Gibbs Free Energy 0.142488 Eh
Sum of electronic and zero-point Energies -734.827278 Eh
Sum of electronic and thermal Energies -734.813037 Eh
Sum of electronic and thermal Enthalpies -734.812093 Eh
Sum of electronic and thermal Free Energies -734.870761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0076 -4.0411 -0.1142 4.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2468 -125.3457 -108.0079 8.9095 3.3939 -4.3234

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