GENERAL INFO

Title: 000252773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO2
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: -1701.16869783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6990 2.5464 -0.3543 2.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9992 -115.7641 -133.0452 7.0176 0.7697 -0.4362

JOB |

Energies

Energy Value Units
SCF Done: -1701.16872015 Eh
Zero-point correction 0.201989 Eh
Thermal correction to Energy 0.218737 Eh
Thermal correction to Enthalpy 0.219681 Eh
Thermal correction to Gibbs Free Energy 0.154961 Eh
Sum of electronic and zero-point Energies -1700.966732 Eh
Sum of electronic and thermal Energies -1700.949983 Eh
Sum of electronic and thermal Enthalpies -1700.949039 Eh
Sum of electronic and thermal Free Energies -1701.013759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1514 -2.3761 -0.3541 2.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7434 -115.1683 -133.1026 3.4355 -0.9135 0.4943

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