GENERAL INFO

Title: 000067707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 3 F 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: -177.907391240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0013 -0.9331 0.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7680 -53.7710 -57.3197 -0.0010 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -177.907393891 Eh
Zero-point correction 0.008319 Eh
Thermal correction to Energy 0.014580 Eh
Thermal correction to Enthalpy 0.015524 Eh
Thermal correction to Gibbs Free Energy -0.025365 Eh
Sum of electronic and zero-point Energies -177.899075 Eh
Sum of electronic and thermal Energies -177.892814 Eh
Sum of electronic and thermal Enthalpies -177.891870 Eh
Sum of electronic and thermal Free Energies -177.932759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0011 -0.9331 0.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7681 -53.7709 -57.9626 -0.0013 -0.0001 -0.0002

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