GENERAL INFO

Title: 000062407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Br 1 F 2
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: -251.529528616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2252 0.0007 -1.8708 1.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3497 -33.8150 -29.0653 0.0008 -1.2233 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -251.529527313 Eh
Zero-point correction 0.021207 Eh
Thermal correction to Energy 0.025391 Eh
Thermal correction to Enthalpy 0.026335 Eh
Thermal correction to Gibbs Free Energy -0.007418 Eh
Sum of electronic and zero-point Energies -251.508321 Eh
Sum of electronic and thermal Energies -251.504137 Eh
Sum of electronic and thermal Enthalpies -251.503192 Eh
Sum of electronic and thermal Free Energies -251.536945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 -0.0010 1.8779 1.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4943 -33.8150 -29.1040 -0.0006 2.7589 0.0002

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