GENERAL INFO

Title: 000009806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 F 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: -581.428569263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4989 1.0843 0.0049 4.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1746 -66.2394 -75.2175 -1.3183 -0.0031 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -581.428564701 Eh
Zero-point correction 0.091869 Eh
Thermal correction to Energy 0.101512 Eh
Thermal correction to Enthalpy 0.102457 Eh
Thermal correction to Gibbs Free Energy 0.055275 Eh
Sum of electronic and zero-point Energies -581.336696 Eh
Sum of electronic and thermal Energies -581.327052 Eh
Sum of electronic and thermal Enthalpies -581.326108 Eh
Sum of electronic and thermal Free Energies -581.373290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9599 4.1922 -0.0007 4.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0412 -67.3901 -75.2189 -3.9966 0.0013 0.0035

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