GENERAL INFO

Title: 000264668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H6Cl5N3O2
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: -3188.59828823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6375 0.0168 -2.5708 4.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9072 -183.2564 -161.9548 0.0618 -0.5668 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -3188.59829549 Eh
Zero-point correction 0.179479 Eh
Thermal correction to Energy 0.201851 Eh
Thermal correction to Enthalpy 0.202796 Eh
Thermal correction to Gibbs Free Energy 0.122317 Eh
Sum of electronic and zero-point Energies -3188.418817 Eh
Sum of electronic and thermal Energies -3188.396444 Eh
Sum of electronic and thermal Enthalpies -3188.395500 Eh
Sum of electronic and thermal Free Energies -3188.475979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6854 -0.0014 -2.5018 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8172 -183.2564 -160.9588 -0.0026 0.5135 0.0298

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