GENERAL INFO

Title: 000220371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2
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: -1204.82754806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8565 -1.7750 -2.0624 7.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2610 -110.5211 -109.4407 5.9809 -1.5534 -7.6740

JOB |

Energies

Energy Value Units
SCF Done: -1204.82757149 Eh
Zero-point correction 0.226221 Eh
Thermal correction to Energy 0.242002 Eh
Thermal correction to Enthalpy 0.242946 Eh
Thermal correction to Gibbs Free Energy 0.179158 Eh
Sum of electronic and zero-point Energies -1204.601350 Eh
Sum of electronic and thermal Energies -1204.585569 Eh
Sum of electronic and thermal Enthalpies -1204.584625 Eh
Sum of electronic and thermal Free Energies -1204.648413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8458 -1.6839 -2.1714 7.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5992 -108.8453 -110.1450 6.7619 -0.4403 -7.2349

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