GENERAL INFO

Title: 000267853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Br3Cl2NO
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: -1665.54877028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8742 -1.3982 1.1526 2.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3166 -160.2071 -173.4870 -7.2412 -0.1597 3.0534

JOB |

Energies

Energy Value Units
SCF Done: -1665.54885205 Eh
Zero-point correction 0.189030 Eh
Thermal correction to Energy 0.210039 Eh
Thermal correction to Enthalpy 0.210984 Eh
Thermal correction to Gibbs Free Energy 0.134034 Eh
Sum of electronic and zero-point Energies -1665.359822 Eh
Sum of electronic and thermal Energies -1665.338813 Eh
Sum of electronic and thermal Enthalpies -1665.337868 Eh
Sum of electronic and thermal Free Energies -1665.414818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 -1.0636 -1.5280 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5955 -158.8124 -174.9647 5.6058 1.8733 -1.5005

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