GENERAL INFO

Title: 000141229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 1 Cl 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -549.341866905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3559 -0.0002 0.0002 0.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6396 -38.8731 -38.8731 0.0002 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -549.341866905 Eh
Zero-point correction 0.009850 Eh
Thermal correction to Energy 0.014794 Eh
Thermal correction to Enthalpy 0.015738 Eh
Thermal correction to Gibbs Free Energy -0.017502 Eh
Sum of electronic and zero-point Energies -549.332017 Eh
Sum of electronic and thermal Energies -549.327073 Eh
Sum of electronic and thermal Enthalpies -549.326129 Eh
Sum of electronic and thermal Free Energies -549.359369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3559 0.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8731 -38.8731 -32.1321 0.0000 0.0000 0.0000

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