GENERAL INFO

Title: 000279128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO
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: -1166.57635382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0391 -2.8537 0.1414 4.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4922 -102.5830 -117.2074 4.3527 -0.1033 -0.9464

JOB |

Energies

Energy Value Units
SCF Done: -1166.57637274 Eh
Zero-point correction 0.205677 Eh
Thermal correction to Energy 0.220084 Eh
Thermal correction to Enthalpy 0.221029 Eh
Thermal correction to Gibbs Free Energy 0.161638 Eh
Sum of electronic and zero-point Energies -1166.370696 Eh
Sum of electronic and thermal Energies -1166.356288 Eh
Sum of electronic and thermal Enthalpies -1166.355344 Eh
Sum of electronic and thermal Free Energies -1166.414735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9751 -2.9239 -0.0289 4.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8608 -102.5471 -117.2704 5.5806 0.0811 -0.1646

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