GENERAL INFO

Title: 000093289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 5 N 2
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: -3025.88238032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 -5.5711 2.7443 6.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5677 -166.2347 -177.8209 0.0868 0.1981 -7.6210

JOB |

Energies

Energy Value Units
SCF Done: -3025.88234656 Eh
Zero-point correction 0.253418 Eh
Thermal correction to Energy 0.275231 Eh
Thermal correction to Enthalpy 0.276175 Eh
Thermal correction to Gibbs Free Energy 0.199734 Eh
Sum of electronic and zero-point Energies -3025.628929 Eh
Sum of electronic and thermal Energies -3025.607116 Eh
Sum of electronic and thermal Enthalpies -3025.606171 Eh
Sum of electronic and thermal Free Energies -3025.682613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.6484 -5.0256 6.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5660 -175.0960 -164.5233 0.0156 -0.0220 10.6793

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