GENERAL INFO

Title: 000179062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Br 1 Cl 1 N 3 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: -1175.76313392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4538 2.0913 -1.8206 2.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7900 -120.4574 -123.6640 18.8340 -15.6706 -0.4590

JOB |

Energies

Energy Value Units
SCF Done: -1175.76308395 Eh
Zero-point correction 0.209527 Eh
Thermal correction to Energy 0.227144 Eh
Thermal correction to Enthalpy 0.228088 Eh
Thermal correction to Gibbs Free Energy 0.161289 Eh
Sum of electronic and zero-point Energies -1175.553557 Eh
Sum of electronic and thermal Energies -1175.535940 Eh
Sum of electronic and thermal Enthalpies -1175.534996 Eh
Sum of electronic and thermal Free Energies -1175.601795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6533 -2.2097 1.6077 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4827 -119.5717 -122.8558 -20.9349 14.2433 -1.0397

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