GENERAL INFO

Title: 000080227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 2 Cl 1 N 1 O 2
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: -1191.23416750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2420 -3.4087 -0.3108 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9460 -135.1824 -139.9601 1.1106 0.0291 0.8361

JOB |

Energies

Energy Value Units
SCF Done: -1191.23414837 Eh
Zero-point correction 0.178355 Eh
Thermal correction to Energy 0.195669 Eh
Thermal correction to Enthalpy 0.196613 Eh
Thermal correction to Gibbs Free Energy 0.128832 Eh
Sum of electronic and zero-point Energies -1191.055793 Eh
Sum of electronic and thermal Energies -1191.038479 Eh
Sum of electronic and thermal Enthalpies -1191.037535 Eh
Sum of electronic and thermal Free Energies -1191.105316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3748 3.3709 0.0379 3.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0867 -133.9807 -140.0636 -0.4795 0.0694 0.3863

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