GENERAL INFO

Title: 000270673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O
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: -1144.65781162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0560 -0.6747 0.0031 4.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1955 -100.4814 -110.8208 -23.7929 -0.0223 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1144.65780693 Eh
Zero-point correction 0.191521 Eh
Thermal correction to Energy 0.204853 Eh
Thermal correction to Enthalpy 0.205797 Eh
Thermal correction to Gibbs Free Energy 0.151705 Eh
Sum of electronic and zero-point Energies -1144.466286 Eh
Sum of electronic and thermal Energies -1144.452954 Eh
Sum of electronic and thermal Enthalpies -1144.452010 Eh
Sum of electronic and thermal Free Energies -1144.506102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1071 -0.1927 0.0031 4.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9067 -94.7930 -110.8198 -24.8928 -0.0217 0.0043

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