GENERAL INFO

Title: 000283103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180468
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: -679.737791652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6765 -2.4961 -0.0004 6.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3759 -94.9299 -102.1118 -3.0210 0.0000 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -679.737786446 Eh
Zero-point correction 0.170556 Eh
Thermal correction to Energy 0.183257 Eh
Thermal correction to Enthalpy 0.184201 Eh
Thermal correction to Gibbs Free Energy 0.130069 Eh
Sum of electronic and zero-point Energies -679.567231 Eh
Sum of electronic and thermal Energies -679.554530 Eh
Sum of electronic and thermal Enthalpies -679.553585 Eh
Sum of electronic and thermal Free Energies -679.607717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0926 6.2003 0.0004 6.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4473 -103.8927 -102.1109 -12.4155 -0.0009 0.0008

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