GENERAL INFO

Title: 000186084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 6 N 2 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: -3744.38450736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9594 -2.0989 1.6575 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7862 -165.5179 -154.1324 -14.7294 5.0205 5.8773

JOB |

Energies

Energy Value Units
SCF Done: -3744.38442893 Eh
Zero-point correction 0.149525 Eh
Thermal correction to Energy 0.172492 Eh
Thermal correction to Enthalpy 0.173436 Eh
Thermal correction to Gibbs Free Energy 0.094027 Eh
Sum of electronic and zero-point Energies -3744.234904 Eh
Sum of electronic and thermal Energies -3744.211937 Eh
Sum of electronic and thermal Enthalpies -3744.210993 Eh
Sum of electronic and thermal Free Energies -3744.290402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5392 -2.6138 -1.3383 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1101 -162.0273 -153.6258 10.7696 6.1886 -4.5658

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