GENERAL INFO

Title: 000032448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 Cl 6 N 3
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: -3498.87946488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3297 0.0000 -0.3634 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9699 -193.9196 -163.9374 0.0003 -0.8843 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -3498.87948694 Eh
Zero-point correction 0.184300 Eh
Thermal correction to Energy 0.205621 Eh
Thermal correction to Enthalpy 0.206565 Eh
Thermal correction to Gibbs Free Energy 0.127372 Eh
Sum of electronic and zero-point Energies -3498.695187 Eh
Sum of electronic and thermal Energies -3498.673866 Eh
Sum of electronic and thermal Enthalpies -3498.672922 Eh
Sum of electronic and thermal Free Energies -3498.752115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3350 -0.0022 0.3103 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5733 -193.9193 -163.8784 0.0162 0.3961 -0.0516

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