GENERAL INFO

Title: 000188014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 5 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: -3442.02867856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0300 -0.2413 -1.2309 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5750 -177.3289 -181.3230 15.3254 -15.7941 14.3986

JOB |

Energies

Energy Value Units
SCF Done: -3442.02864994 Eh
Zero-point correction 0.271797 Eh
Thermal correction to Energy 0.298524 Eh
Thermal correction to Enthalpy 0.299468 Eh
Thermal correction to Gibbs Free Energy 0.211782 Eh
Sum of electronic and zero-point Energies -3441.756853 Eh
Sum of electronic and thermal Energies -3441.730126 Eh
Sum of electronic and thermal Enthalpies -3441.729182 Eh
Sum of electronic and thermal Free Energies -3441.816867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7376 -1.2929 -0.6473 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5807 -175.1083 -164.5824 17.8503 3.3622 -2.9375

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