GENERAL INFO

Title: 000294658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO2
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: -1279.81831593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2608 2.2687 -0.0864 3.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2868 -130.2383 -126.6244 0.5598 -0.1040 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -1279.81837318 Eh
Zero-point correction 0.214772 Eh
Thermal correction to Energy 0.231008 Eh
Thermal correction to Enthalpy 0.231952 Eh
Thermal correction to Gibbs Free Energy 0.168834 Eh
Sum of electronic and zero-point Energies -1279.603601 Eh
Sum of electronic and thermal Energies -1279.587366 Eh
Sum of electronic and thermal Enthalpies -1279.586421 Eh
Sum of electronic and thermal Free Energies -1279.649539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0943 -2.4921 -0.0095 3.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2148 -130.8790 -126.6192 2.3535 -0.0050 -0.0146

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