GENERAL INFO

Title: 000156001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1509.84966276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9166 -1.9110 0.8201 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0317 -70.7387 -70.8364 -2.3997 0.1805 -0.5821

JOB |

Energies

Energy Value Units
SCF Done: -1509.84965842 Eh
Zero-point correction 0.064056 Eh
Thermal correction to Energy 0.072908 Eh
Thermal correction to Enthalpy 0.073852 Eh
Thermal correction to Gibbs Free Energy 0.028382 Eh
Sum of electronic and zero-point Energies -1509.785603 Eh
Sum of electronic and thermal Energies -1509.776750 Eh
Sum of electronic and thermal Enthalpies -1509.775806 Eh
Sum of electronic and thermal Free Energies -1509.821276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1193 1.9969 -1.0789 2.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3262 -68.9040 -70.5522 -0.1368 0.3907 -1.0733

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