GENERAL INFO

Title: 000255609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO2
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: -717.893125566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9004 -2.9992 -0.0006 4.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3718 -109.1554 -111.9624 -20.8996 0.0080 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -717.893086324 Eh
Zero-point correction 0.177263 Eh
Thermal correction to Energy 0.190847 Eh
Thermal correction to Enthalpy 0.191791 Eh
Thermal correction to Gibbs Free Energy 0.136233 Eh
Sum of electronic and zero-point Energies -717.715823 Eh
Sum of electronic and thermal Energies -717.702240 Eh
Sum of electronic and thermal Enthalpies -717.701295 Eh
Sum of electronic and thermal Free Energies -717.756853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5196 -2.2409 0.0006 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6181 -99.1929 -111.9604 27.2094 0.0088 -0.0020

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