GENERAL INFO

Title: 000283495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4BrCl2OP
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: -1428.15046771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4321 0.6590 -0.8274 2.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8535 -73.5755 -77.4583 0.7383 -2.3325 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1428.15045066 Eh
Zero-point correction 0.062745 Eh
Thermal correction to Energy 0.072466 Eh
Thermal correction to Enthalpy 0.073410 Eh
Thermal correction to Gibbs Free Energy 0.024375 Eh
Sum of electronic and zero-point Energies -1428.087706 Eh
Sum of electronic and thermal Energies -1428.077985 Eh
Sum of electronic and thermal Enthalpies -1428.077040 Eh
Sum of electronic and thermal Free Energies -1428.126075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4230 -0.5018 -0.9550 2.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1810 -73.6194 -77.9704 0.5691 3.5288 0.3442

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