GENERAL INFO

Title: 000137558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 1 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: -190.395136709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4182 -0.3528 0.0000 0.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8065 -28.5110 -33.5956 -0.6992 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -190.395127299 Eh
Zero-point correction 0.033524 Eh
Thermal correction to Energy 0.038071 Eh
Thermal correction to Enthalpy 0.039016 Eh
Thermal correction to Gibbs Free Energy 0.005014 Eh
Sum of electronic and zero-point Energies -190.361603 Eh
Sum of electronic and thermal Energies -190.357056 Eh
Sum of electronic and thermal Enthalpies -190.356112 Eh
Sum of electronic and thermal Free Energies -190.390113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4325 -0.3354 0.0000 0.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7173 -28.4915 -33.5955 -0.7493 0.0000 0.0001

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