GENERAL INFO

Title: 000219486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O2
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: -1219.64388298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4623 -0.0133 1.3693 6.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3441 -108.5237 -102.8814 -0.0380 3.8348 -0.0682

JOB |

Energies

Energy Value Units
SCF Done: -1219.64388297 Eh
Zero-point correction 0.190315 Eh
Thermal correction to Energy 0.204778 Eh
Thermal correction to Enthalpy 0.205723 Eh
Thermal correction to Gibbs Free Energy 0.146573 Eh
Sum of electronic and zero-point Energies -1219.453568 Eh
Sum of electronic and thermal Energies -1219.439105 Eh
Sum of electronic and thermal Enthalpies -1219.438160 Eh
Sum of electronic and thermal Free Energies -1219.497310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4645 -0.0179 1.3584 6.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6320 -108.5232 -102.7940 -0.0476 3.6172 -0.0885

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