GENERAL INFO

Title: 000221830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O3
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: -1294.82721970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4334 -0.6358 0.0130 5.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2698 -116.8531 -118.6104 5.6644 0.5035 1.6216

JOB |

Energies

Energy Value Units
SCF Done: -1294.82722690 Eh
Zero-point correction 0.196451 Eh
Thermal correction to Energy 0.212464 Eh
Thermal correction to Enthalpy 0.213408 Eh
Thermal correction to Gibbs Free Energy 0.150321 Eh
Sum of electronic and zero-point Energies -1294.630776 Eh
Sum of electronic and thermal Energies -1294.614763 Eh
Sum of electronic and thermal Enthalpies -1294.613819 Eh
Sum of electronic and thermal Free Energies -1294.676906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4486 0.4904 -0.0179 5.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1958 -117.3775 -118.5777 -5.0090 -0.7806 1.6277

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