GENERAL INFO

Title: 000158497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Br 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.422395895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6645 0.1323 -1.8129 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9203 -72.3935 -75.3315 -0.0513 -4.5965 -1.6259

JOB |

Energies

Energy Value Units
SCF Done: -615.422400938 Eh
Zero-point correction 0.040910 Eh
Thermal correction to Energy 0.049779 Eh
Thermal correction to Enthalpy 0.050724 Eh
Thermal correction to Gibbs Free Energy 0.002426 Eh
Sum of electronic and zero-point Energies -615.381491 Eh
Sum of electronic and thermal Energies -615.372621 Eh
Sum of electronic and thermal Enthalpies -615.371677 Eh
Sum of electronic and thermal Free Energies -615.419975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7094 -0.1624 -1.7932 1.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0270 -73.5980 -75.3125 -2.4867 -3.3924 -4.4328

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