GENERAL INFO

Title: 000006383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1431.32485287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 -0.0003 -0.0004 0.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5209 -58.4690 -58.4678 -0.0002 0.0012 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1431.32485552 Eh
Zero-point correction 0.007969 Eh
Thermal correction to Energy 0.014129 Eh
Thermal correction to Enthalpy 0.015073 Eh
Thermal correction to Gibbs Free Energy -0.024403 Eh
Sum of electronic and zero-point Energies -1431.316887 Eh
Sum of electronic and thermal Energies -1431.310727 Eh
Sum of electronic and thermal Enthalpies -1431.309783 Eh
Sum of electronic and thermal Free Energies -1431.349258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 -0.0004 0.0005 0.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7475 -58.4677 -58.4691 0.0007 -0.0006 -0.0004

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