GENERAL INFO

Title: 000245796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO4
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: -1353.95278509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3514 -0.2255 3.7298 5.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4587 -117.6831 -115.8126 -3.2219 11.9917 5.9728

JOB |

Energies

Energy Value Units
SCF Done: -1353.95278529 Eh
Zero-point correction 0.211862 Eh
Thermal correction to Energy 0.228481 Eh
Thermal correction to Enthalpy 0.229425 Eh
Thermal correction to Gibbs Free Energy 0.165860 Eh
Sum of electronic and zero-point Energies -1353.740923 Eh
Sum of electronic and thermal Energies -1353.724304 Eh
Sum of electronic and thermal Enthalpies -1353.723360 Eh
Sum of electronic and thermal Free Energies -1353.786925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1917 3.3785 1.8949 5.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8319 -109.3643 -124.4553 7.8557 10.1271 -1.9612

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