GENERAL INFO

Title: 000031978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 1 Cl 3 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: -1869.81123427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4630 -1.9017 -0.3817 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4199 -119.1731 -110.9943 -1.2683 -0.4991 -1.8007

JOB |

Energies

Energy Value Units
SCF Done: -1869.81125783 Eh
Zero-point correction 0.140958 Eh
Thermal correction to Energy 0.156803 Eh
Thermal correction to Enthalpy 0.157747 Eh
Thermal correction to Gibbs Free Energy 0.093948 Eh
Sum of electronic and zero-point Energies -1869.670300 Eh
Sum of electronic and thermal Energies -1869.654455 Eh
Sum of electronic and thermal Enthalpies -1869.653511 Eh
Sum of electronic and thermal Free Energies -1869.717309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5824 1.7708 0.1603 3.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2636 -117.9527 -110.7356 3.5114 1.3341 -0.8365

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