GENERAL INFO

Title: 000253296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28Cl2N2O2
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: -1919.39125475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9462 2.1335 1.9234 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9501 -167.3640 -171.3437 11.2420 6.6658 -11.4636

JOB |

Energies

Energy Value Units
SCF Done: -1919.39111690 Eh
Zero-point correction 0.437720 Eh
Thermal correction to Energy 0.465567 Eh
Thermal correction to Enthalpy 0.466511 Eh
Thermal correction to Gibbs Free Energy 0.373896 Eh
Sum of electronic and zero-point Energies -1918.953397 Eh
Sum of electronic and thermal Energies -1918.925550 Eh
Sum of electronic and thermal Enthalpies -1918.924606 Eh
Sum of electronic and thermal Free Energies -1919.017220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0562 -2.3551 1.5752 3.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1121 -169.1865 -167.6222 12.6094 -6.2107 11.2491

Report data Creative Commons License
This HTML file Creative Commons License