GENERAL INFO

Title: 000292313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14Cl2N2
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: -1760.74349184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 5.7006 0.4321 5.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8727 -138.7876 -142.8776 -4.1212 1.3990 7.0553

JOB |

Energies

Energy Value Units
SCF Done: -1760.74342208 Eh
Zero-point correction 0.276147 Eh
Thermal correction to Energy 0.295912 Eh
Thermal correction to Enthalpy 0.296856 Eh
Thermal correction to Gibbs Free Energy 0.224701 Eh
Sum of electronic and zero-point Energies -1760.467275 Eh
Sum of electronic and thermal Energies -1760.447510 Eh
Sum of electronic and thermal Enthalpies -1760.446566 Eh
Sum of electronic and thermal Free Energies -1760.518721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2627 5.7427 0.2380 5.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1967 -133.4744 -144.4875 2.0026 2.4882 -6.0915

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