GENERAL INFO

Title: 000246505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26Cl4N4O
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: -2986.53353043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0880 4.4797 -1.9367 5.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6408 -241.9001 -212.0050 3.7599 -4.3628 -0.6190

JOB |

Energies

Energy Value Units
SCF Done: -2986.53352067 Eh
Zero-point correction 0.446729 Eh
Thermal correction to Energy 0.479088 Eh
Thermal correction to Enthalpy 0.480032 Eh
Thermal correction to Gibbs Free Energy 0.374399 Eh
Sum of electronic and zero-point Energies -2986.086791 Eh
Sum of electronic and thermal Energies -2986.054433 Eh
Sum of electronic and thermal Enthalpies -2986.053488 Eh
Sum of electronic and thermal Free Energies -2986.159122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1124 4.4665 -1.9531 5.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5655 -242.4476 -211.8069 3.5639 -4.4626 -0.5969

Report data Creative Commons License
This HTML file Creative Commons License