GENERAL INFO

Title: 000294787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H3Br3ClNO
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: -1012.23753957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6166 -0.2930 -1.0461 1.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8552 -137.2810 -126.8955 -3.4234 1.8666 -1.7614

JOB |

Energies

Energy Value Units
SCF Done: -1012.23755016 Eh
Zero-point correction 0.100655 Eh
Thermal correction to Energy 0.115670 Eh
Thermal correction to Enthalpy 0.116614 Eh
Thermal correction to Gibbs Free Energy 0.053820 Eh
Sum of electronic and zero-point Energies -1012.136895 Eh
Sum of electronic and thermal Energies -1012.121881 Eh
Sum of electronic and thermal Enthalpies -1012.120936 Eh
Sum of electronic and thermal Free Energies -1012.183730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6060 0.1891 -1.0761 1.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4317 -137.8135 -127.3860 0.9074 -1.8788 1.1888

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