GENERAL INFO

Title: 000283866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO2
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: -1280.91097107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6710 0.6578 0.3545 8.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7394 -117.4989 -126.8369 -4.2077 -0.9363 5.2495

JOB |

Energies

Energy Value Units
SCF Done: -1280.91104149 Eh
Zero-point correction 0.235782 Eh
Thermal correction to Energy 0.253315 Eh
Thermal correction to Enthalpy 0.254259 Eh
Thermal correction to Gibbs Free Energy 0.187352 Eh
Sum of electronic and zero-point Energies -1280.675259 Eh
Sum of electronic and thermal Energies -1280.657726 Eh
Sum of electronic and thermal Enthalpies -1280.656782 Eh
Sum of electronic and thermal Free Energies -1280.723690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6923 -0.4437 0.0023 8.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9101 -115.2926 -129.1849 -7.4800 0.0207 0.1136

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