GENERAL INFO

Title: 000141374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 Cl 3 Si 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1913.46677371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6185 0.0594 -0.0014 2.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5692 -96.3951 -108.0663 -0.2760 0.0070 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1913.46677309 Eh
Zero-point correction 0.083821 Eh
Thermal correction to Energy 0.095208 Eh
Thermal correction to Enthalpy 0.096152 Eh
Thermal correction to Gibbs Free Energy 0.043337 Eh
Sum of electronic and zero-point Energies -1913.382952 Eh
Sum of electronic and thermal Energies -1913.371565 Eh
Sum of electronic and thermal Enthalpies -1913.370621 Eh
Sum of electronic and thermal Free Energies -1913.423436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6189 0.0413 -0.0001 2.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1991 -96.3916 -108.0662 -0.1427 0.0039 0.0032

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