GENERAL INFO

Title: 000208768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 2 N 2
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: -1571.62336830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8177 1.9451 0.2930 7.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7970 -118.8205 -116.5714 2.9495 -6.0258 -0.3790

JOB |

Energies

Energy Value Units
SCF Done: -1571.62335018 Eh
Zero-point correction 0.269013 Eh
Thermal correction to Energy 0.286773 Eh
Thermal correction to Enthalpy 0.287718 Eh
Thermal correction to Gibbs Free Energy 0.220559 Eh
Sum of electronic and zero-point Energies -1571.354338 Eh
Sum of electronic and thermal Energies -1571.336577 Eh
Sum of electronic and thermal Enthalpies -1571.335633 Eh
Sum of electronic and thermal Free Energies -1571.402791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7627 1.6380 -1.3887 7.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6557 -117.9293 -117.5631 -5.5215 -2.2814 1.3572

Report data Creative Commons License
This HTML file Creative Commons License