GENERAL INFO

Title: 000078662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 Cl 3
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: -1662.07559702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9686 2.4311 -1.3448 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5907 -90.4765 -94.1809 -2.6324 -4.2969 3.7852

JOB |

Energies

Energy Value Units
SCF Done: -1662.07561145 Eh
Zero-point correction 0.088271 Eh
Thermal correction to Energy 0.099204 Eh
Thermal correction to Enthalpy 0.100148 Eh
Thermal correction to Gibbs Free Energy 0.048536 Eh
Sum of electronic and zero-point Energies -1661.987341 Eh
Sum of electronic and thermal Energies -1661.976408 Eh
Sum of electronic and thermal Enthalpies -1661.975464 Eh
Sum of electronic and thermal Free Energies -1662.027076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3971 2.4046 0.9608 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3188 -89.9031 -92.2980 4.5883 -3.9447 -3.0489

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