GENERAL INFO

Title: 000286260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24Cl2N4
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: -1952.21525198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2768 4.6535 -2.2988 5.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8546 -169.8684 -171.3297 24.1958 -7.0829 -14.6220

JOB |

Energies

Energy Value Units
SCF Done: -1952.21515029 Eh
Zero-point correction 0.409392 Eh
Thermal correction to Energy 0.435228 Eh
Thermal correction to Enthalpy 0.436173 Eh
Thermal correction to Gibbs Free Energy 0.349696 Eh
Sum of electronic and zero-point Energies -1951.805758 Eh
Sum of electronic and thermal Energies -1951.779922 Eh
Sum of electronic and thermal Enthalpies -1951.778978 Eh
Sum of electronic and thermal Free Energies -1951.865454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2411 5.0672 1.1613 5.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3420 -164.0744 -177.6682 -29.0558 -2.2427 13.0743

Report data Creative Commons License
This HTML file Creative Commons License