GENERAL INFO

Title: 000216549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N2
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: -1571.63715583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7878 2.8437 2.0712 5.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9157 -114.3461 -120.1592 4.3294 -9.8716 -1.9609

JOB |

Energies

Energy Value Units
SCF Done: -1571.63711845 Eh
Zero-point correction 0.268058 Eh
Thermal correction to Energy 0.286387 Eh
Thermal correction to Enthalpy 0.287331 Eh
Thermal correction to Gibbs Free Energy 0.219731 Eh
Sum of electronic and zero-point Energies -1571.369061 Eh
Sum of electronic and thermal Energies -1571.350732 Eh
Sum of electronic and thermal Enthalpies -1571.349788 Eh
Sum of electronic and thermal Free Energies -1571.417387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0736 1.0291 -3.0116 5.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5396 -115.1543 -118.3384 -8.9009 -4.7089 -0.9693

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