GENERAL INFO

Title: 000034667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 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: -908.361760034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8751 1.8049 0.0011 3.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8771 -74.3656 -79.1899 1.2273 -0.0049 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -908.361729278 Eh
Zero-point correction 0.080248 Eh
Thermal correction to Energy 0.090001 Eh
Thermal correction to Enthalpy 0.090945 Eh
Thermal correction to Gibbs Free Energy 0.042842 Eh
Sum of electronic and zero-point Energies -908.281481 Eh
Sum of electronic and thermal Energies -908.271728 Eh
Sum of electronic and thermal Enthalpies -908.270784 Eh
Sum of electronic and thermal Free Energies -908.318888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9937 -1.6007 -0.0011 3.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8649 -74.4535 -79.1901 -0.9917 0.0057 -0.0022

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