GENERAL INFO

Title: 000002051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 3 O 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: -1391.55357488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3816 5.9087 -1.3558 6.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3744 -131.1191 -137.6979 2.3404 1.4382 2.2175

JOB |

Energies

Energy Value Units
SCF Done: -1391.55351483 Eh
Zero-point correction 0.269553 Eh
Thermal correction to Energy 0.289382 Eh
Thermal correction to Enthalpy 0.290326 Eh
Thermal correction to Gibbs Free Energy 0.219766 Eh
Sum of electronic and zero-point Energies -1391.283961 Eh
Sum of electronic and thermal Energies -1391.264133 Eh
Sum of electronic and thermal Enthalpies -1391.263189 Eh
Sum of electronic and thermal Free Energies -1391.333749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0443 5.6252 0.4376 6.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6893 -130.9366 -136.4156 -0.3698 2.1148 -3.5816

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