GENERAL INFO

Title: 000261091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl4NO
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: -2545.97284476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5005 1.8940 2.6774 3.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7649 -129.7446 -152.2066 8.1618 0.5437 10.8961

JOB |

Energies

Energy Value Units
SCF Done: -2545.97284301 Eh
Zero-point correction 0.199027 Eh
Thermal correction to Energy 0.217747 Eh
Thermal correction to Enthalpy 0.218691 Eh
Thermal correction to Gibbs Free Energy 0.150444 Eh
Sum of electronic and zero-point Energies -2545.773816 Eh
Sum of electronic and thermal Energies -2545.755096 Eh
Sum of electronic and thermal Enthalpies -2545.754152 Eh
Sum of electronic and thermal Free Energies -2545.822399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4545 2.1146 -2.5153 3.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1518 -126.4398 -154.0154 -5.1410 -0.8469 -9.1381

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