GENERAL INFO

Title: 000006384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -350.688616105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9846 -0.0002 0.0000 0.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2120 -37.1242 -37.1250 -0.0009 -0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -350.688603003 Eh
Zero-point correction 0.012485 Eh
Thermal correction to Energy 0.017392 Eh
Thermal correction to Enthalpy 0.018337 Eh
Thermal correction to Gibbs Free Energy -0.017222 Eh
Sum of electronic and zero-point Energies -350.676118 Eh
Sum of electronic and thermal Energies -350.671211 Eh
Sum of electronic and thermal Enthalpies -350.670266 Eh
Sum of electronic and thermal Free Energies -350.705825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9845 0.0001 -0.0004 0.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6436 -37.1248 -37.1243 0.0003 -0.0002 0.0001

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