GENERAL INFO

Title: 000078776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 O 1
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: -1167.85375015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7273 -3.7477 0.0112 5.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4271 -102.9379 -115.8584 -12.3818 0.0631 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1167.85377188 Eh
Zero-point correction 0.228380 Eh
Thermal correction to Energy 0.242940 Eh
Thermal correction to Enthalpy 0.243884 Eh
Thermal correction to Gibbs Free Energy 0.185983 Eh
Sum of electronic and zero-point Energies -1167.625392 Eh
Sum of electronic and thermal Energies -1167.610832 Eh
Sum of electronic and thermal Enthalpies -1167.609888 Eh
Sum of electronic and thermal Free Energies -1167.667788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8356 3.6369 0.0112 5.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3460 -103.1143 -115.8586 -13.9281 -0.0666 -0.0099

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