GENERAL INFO

Title: 000129847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6 Cl 1 O 3 P 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: -1565.84401469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3070 3.2904 0.7173 3.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7381 -207.8974 -199.1207 2.0331 -4.4201 -5.0505

JOB |

Energies

Energy Value Units
SCF Done: -1565.84406859 Eh
Zero-point correction 0.128704 Eh
Thermal correction to Energy 0.154349 Eh
Thermal correction to Enthalpy 0.155293 Eh
Thermal correction to Gibbs Free Energy 0.064054 Eh
Sum of electronic and zero-point Energies -1565.715364 Eh
Sum of electronic and thermal Energies -1565.689719 Eh
Sum of electronic and thermal Enthalpies -1565.688775 Eh
Sum of electronic and thermal Free Energies -1565.780015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1562 -2.4198 -2.3561 3.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3192 -201.4216 -206.4600 -3.3549 3.0817 -6.2191

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