GENERAL INFO

Title: 000251406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrClN2O2
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: -964.945001199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2179 -3.4550 0.0008 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1195 -86.9074 -84.7388 7.8433 -0.0033 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -964.944978543 Eh
Zero-point correction 0.119251 Eh
Thermal correction to Energy 0.131573 Eh
Thermal correction to Enthalpy 0.132517 Eh
Thermal correction to Gibbs Free Energy 0.079180 Eh
Sum of electronic and zero-point Energies -964.825727 Eh
Sum of electronic and thermal Energies -964.813405 Eh
Sum of electronic and thermal Enthalpies -964.812461 Eh
Sum of electronic and thermal Free Energies -964.865798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2402 3.2321 -0.0002 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3766 -83.2652 -84.7384 3.3040 0.0012 0.0004

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