GENERAL INFO

Title: 000188693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 2 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: -603.886493603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2500 -0.7324 -1.6349 1.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5197 -64.5355 -58.8378 0.4329 -1.1280 -2.5774

JOB |

Energies

Energy Value Units
SCF Done: -603.886490746 Eh
Zero-point correction 0.074753 Eh
Thermal correction to Energy 0.082385 Eh
Thermal correction to Enthalpy 0.083329 Eh
Thermal correction to Gibbs Free Energy 0.039153 Eh
Sum of electronic and zero-point Energies -603.811738 Eh
Sum of electronic and thermal Energies -603.804106 Eh
Sum of electronic and thermal Enthalpies -603.803161 Eh
Sum of electronic and thermal Free Energies -603.847338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1273 -0.9055 1.5607 1.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5252 -65.4757 -58.0940 0.8021 -0.1197 2.5605

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