GENERAL INFO

Title: 000290537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Cl4N2
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: -2640.23402579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3271 0.4050 0.0628 1.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1253 -166.2655 -161.4607 -0.7564 -0.6107 4.1419

JOB |

Energies

Energy Value Units
SCF Done: -2640.23400668 Eh
Zero-point correction 0.227387 Eh
Thermal correction to Energy 0.248680 Eh
Thermal correction to Enthalpy 0.249624 Eh
Thermal correction to Gibbs Free Energy 0.172843 Eh
Sum of electronic and zero-point Energies -2640.006620 Eh
Sum of electronic and thermal Energies -2639.985326 Eh
Sum of electronic and thermal Enthalpies -2639.984382 Eh
Sum of electronic and thermal Free Energies -2640.061163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3264 -0.4123 0.0215 1.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6468 -164.5277 -163.2149 0.8899 0.5111 4.7432

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