GENERAL INFO

Title: 000015696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 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: -1701.16983568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2924 5.8179 -0.0099 5.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9857 -122.7424 -130.6987 -3.1443 -0.0351 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -1701.16983759 Eh
Zero-point correction 0.199964 Eh
Thermal correction to Energy 0.215780 Eh
Thermal correction to Enthalpy 0.216724 Eh
Thermal correction to Gibbs Free Energy 0.155746 Eh
Sum of electronic and zero-point Energies -1700.969874 Eh
Sum of electronic and thermal Energies -1700.954058 Eh
Sum of electronic and thermal Enthalpies -1700.953114 Eh
Sum of electronic and thermal Free Energies -1701.014092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1808 -5.9561 0.0099 5.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0827 -124.1734 -130.6975 7.4475 0.0312 -0.0302

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