GENERAL INFO

Title: 000259773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br2N2O
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: -748.790868239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5961 -2.9971 -0.0019 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5493 -131.4041 -132.5475 3.6827 0.0046 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -748.790865436 Eh
Zero-point correction 0.182636 Eh
Thermal correction to Energy 0.198735 Eh
Thermal correction to Enthalpy 0.199679 Eh
Thermal correction to Gibbs Free Energy 0.134780 Eh
Sum of electronic and zero-point Energies -748.608229 Eh
Sum of electronic and thermal Energies -748.592131 Eh
Sum of electronic and thermal Enthalpies -748.591186 Eh
Sum of electronic and thermal Free Energies -748.656085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6075 2.9871 0.0035 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9744 -133.0373 -132.5475 -7.2142 -0.0119 -0.0027

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