GENERAL INFO

Title: 000213161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2N
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: -1709.02492452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9076 0.6055 1.3400 1.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5674 -134.2537 -139.9655 -10.0476 -4.1401 5.2641

JOB |

Energies

Energy Value Units
SCF Done: -1709.02490296 Eh
Zero-point correction 0.325318 Eh
Thermal correction to Energy 0.346399 Eh
Thermal correction to Enthalpy 0.347343 Eh
Thermal correction to Gibbs Free Energy 0.272870 Eh
Sum of electronic and zero-point Energies -1708.699585 Eh
Sum of electronic and thermal Energies -1708.678504 Eh
Sum of electronic and thermal Enthalpies -1708.677560 Eh
Sum of electronic and thermal Free Energies -1708.752033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0013 -0.5555 1.2950 1.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2222 -130.4613 -141.1856 -2.3637 3.1139 -5.0174

Report data Creative Commons License
This HTML file Creative Commons License