GENERAL INFO

Title: 000012982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -191.626576399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7033 -3.2424 0.4789 3.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0702 -31.9471 -32.0423 2.2595 -1.2435 0.6929

JOB |

Energies

Energy Value Units
SCF Done: -191.626551212 Eh
Zero-point correction 0.057488 Eh
Thermal correction to Energy 0.062289 Eh
Thermal correction to Enthalpy 0.063233 Eh
Thermal correction to Gibbs Free Energy 0.028070 Eh
Sum of electronic and zero-point Energies -191.569063 Eh
Sum of electronic and thermal Energies -191.564262 Eh
Sum of electronic and thermal Enthalpies -191.563318 Eh
Sum of electronic and thermal Free Energies -191.598481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1242 3.1030 0.5864 3.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5463 -32.1392 -31.9771 5.6364 1.4015 -0.7332

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