GENERAL INFO

Title: 000225979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl4NO2
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: -2623.47274489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8866 -5.0096 0.3691 7.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1379 -160.8791 -155.1186 -2.8373 -3.1409 -1.3536

JOB |

Energies

Energy Value Units
SCF Done: -2623.47275690 Eh
Zero-point correction 0.246841 Eh
Thermal correction to Energy 0.268354 Eh
Thermal correction to Enthalpy 0.269298 Eh
Thermal correction to Gibbs Free Energy 0.193453 Eh
Sum of electronic and zero-point Energies -2623.225916 Eh
Sum of electronic and thermal Energies -2623.204403 Eh
Sum of electronic and thermal Enthalpies -2623.203458 Eh
Sum of electronic and thermal Free Energies -2623.279304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7364 -5.1354 0.5533 7.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1850 -158.4680 -155.0256 -3.8523 -2.9123 -1.5051

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