GENERAL INFO

Title: 000068984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -538.121865435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0002 -0.4137 0.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8339 -61.8312 -63.3169 0.0006 0.0012 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.121858047 Eh
Zero-point correction 0.006887 Eh
Thermal correction to Energy 0.013600 Eh
Thermal correction to Enthalpy 0.014544 Eh
Thermal correction to Gibbs Free Energy -0.027568 Eh
Sum of electronic and zero-point Energies -538.114971 Eh
Sum of electronic and thermal Energies -538.108258 Eh
Sum of electronic and thermal Enthalpies -538.107314 Eh
Sum of electronic and thermal Free Energies -538.149427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0008 -0.4137 0.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8312 -61.8338 -63.5407 -0.0012 -0.0003 -0.0006

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