GENERAL INFO

Title: 000082095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 Cl 1 N 1 O 1
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: -948.660750532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5307 -1.0002 0.0000 1.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3259 -96.1985 -93.8342 -2.7738 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -948.660686558 Eh
Zero-point correction 0.116765 Eh
Thermal correction to Energy 0.127625 Eh
Thermal correction to Enthalpy 0.128569 Eh
Thermal correction to Gibbs Free Energy 0.078740 Eh
Sum of electronic and zero-point Energies -948.543922 Eh
Sum of electronic and thermal Energies -948.533062 Eh
Sum of electronic and thermal Enthalpies -948.532118 Eh
Sum of electronic and thermal Free Energies -948.581946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 0.8623 0.0000 1.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0384 -96.8711 -93.8331 1.8466 0.0000 0.0000

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