GENERAL INFO

Title: 000276685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3
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: -1280.05618128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5856 -0.7697 0.9837 1.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6425 -125.5235 -120.6059 -19.2779 -5.1250 1.8880

JOB |

Energies

Energy Value Units
SCF Done: -1280.05618381 Eh
Zero-point correction 0.229242 Eh
Thermal correction to Energy 0.246963 Eh
Thermal correction to Enthalpy 0.247907 Eh
Thermal correction to Gibbs Free Energy 0.181703 Eh
Sum of electronic and zero-point Energies -1279.826942 Eh
Sum of electronic and thermal Energies -1279.809221 Eh
Sum of electronic and thermal Enthalpies -1279.808277 Eh
Sum of electronic and thermal Free Energies -1279.874481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6109 -0.7674 -0.9700 1.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7413 -124.2853 -120.6978 20.0492 -4.9106 -1.6257

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