GENERAL INFO

Title: 000105047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Br 1 Cl 2 O 4 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: -2040.06059331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7577 -1.8278 -3.8072 4.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2678 -143.4376 -152.2774 -3.5535 2.3185 8.3721

JOB |

Energies

Energy Value Units
SCF Done: -2040.06055514 Eh
Zero-point correction 0.238770 Eh
Thermal correction to Energy 0.262577 Eh
Thermal correction to Enthalpy 0.263521 Eh
Thermal correction to Gibbs Free Energy 0.178683 Eh
Sum of electronic and zero-point Energies -2039.821785 Eh
Sum of electronic and thermal Energies -2039.797979 Eh
Sum of electronic and thermal Enthalpies -2039.797034 Eh
Sum of electronic and thermal Free Energies -2039.881872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5719 0.4221 4.2759 4.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7840 -148.0475 -144.2005 8.1196 -4.0718 9.1512

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