GENERAL INFO

Title: 000067719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 1 F 5
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: -588.254725111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7582 -0.8970 -0.0104 1.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0432 -51.7228 -54.2483 2.6103 0.0450 0.0372

JOB |

Energies

Energy Value Units
SCF Done: -588.254731396 Eh
Zero-point correction 0.023421 Eh
Thermal correction to Energy 0.031391 Eh
Thermal correction to Enthalpy 0.032335 Eh
Thermal correction to Gibbs Free Energy -0.010877 Eh
Sum of electronic and zero-point Energies -588.231310 Eh
Sum of electronic and thermal Energies -588.223341 Eh
Sum of electronic and thermal Enthalpies -588.222397 Eh
Sum of electronic and thermal Free Energies -588.265608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0879 -0.4427 -0.0040 1.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2562 -54.0379 -54.2489 -1.2043 0.0038 0.0036

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