GENERAL INFO

Title: 000286379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrNO2
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: -679.738634717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2371 1.3752 -2.4108 5.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1394 -86.9139 -102.9035 -1.4683 -6.2558 -0.8107

JOB |

Energies

Energy Value Units
SCF Done: -679.738647448 Eh
Zero-point correction 0.171002 Eh
Thermal correction to Energy 0.183574 Eh
Thermal correction to Enthalpy 0.184518 Eh
Thermal correction to Gibbs Free Energy 0.129736 Eh
Sum of electronic and zero-point Energies -679.567646 Eh
Sum of electronic and thermal Energies -679.555073 Eh
Sum of electronic and thermal Enthalpies -679.554129 Eh
Sum of electronic and thermal Free Energies -679.608912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9272 -1.2507 2.9447 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9037 -86.9765 -100.6260 2.0354 1.5552 -0.9367

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