GENERAL INFO

Title: 000066720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 O 2
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: -1319.09390505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2068 1.7910 -2.5917 6.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6987 -116.5708 -130.2543 -5.4769 -2.3795 4.7253

JOB |

Energies

Energy Value Units
SCF Done: -1319.09388426 Eh
Zero-point correction 0.244346 Eh
Thermal correction to Energy 0.261758 Eh
Thermal correction to Enthalpy 0.262703 Eh
Thermal correction to Gibbs Free Energy 0.197101 Eh
Sum of electronic and zero-point Energies -1318.849538 Eh
Sum of electronic and thermal Energies -1318.832126 Eh
Sum of electronic and thermal Enthalpies -1318.831182 Eh
Sum of electronic and thermal Free Energies -1318.896783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1740 -1.7531 -2.6820 6.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6766 -116.4522 -130.6271 -5.1862 3.4814 -4.0595

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