GENERAL INFO

Title: 000256403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O2
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: -1258.99947330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0932 1.2831 -0.1630 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2125 -115.6166 -122.2691 20.2274 -1.3864 0.7131

JOB |

Energies

Energy Value Units
SCF Done: -1258.99947660 Eh
Zero-point correction 0.220762 Eh
Thermal correction to Energy 0.237369 Eh
Thermal correction to Enthalpy 0.238313 Eh
Thermal correction to Gibbs Free Energy 0.170902 Eh
Sum of electronic and zero-point Energies -1258.778714 Eh
Sum of electronic and thermal Energies -1258.762108 Eh
Sum of electronic and thermal Enthalpies -1258.761164 Eh
Sum of electronic and thermal Free Energies -1258.828575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1340 1.2140 -0.1617 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7463 -114.0396 -122.2524 20.0254 -1.3065 0.5572

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