GENERAL INFO

Title: 000298037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20Cl4N4P4
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: -4348.54486071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9215 -237.9221 -251.6645 -0.0001 -0.0067 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -4348.54502947 Eh
Zero-point correction 0.386818 Eh
Thermal correction to Energy 0.423861 Eh
Thermal correction to Enthalpy 0.424805 Eh
Thermal correction to Gibbs Free Energy 0.310586 Eh
Sum of electronic and zero-point Energies -4348.158212 Eh
Sum of electronic and thermal Energies -4348.121169 Eh
Sum of electronic and thermal Enthalpies -4348.120224 Eh
Sum of electronic and thermal Free Energies -4348.234443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9222 -237.9228 -251.6603 0.0001 0.0034 0.0042

Report data Creative Commons License
This HTML file Creative Commons License