GENERAL INFO

Title: 000205660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N4P2
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: -1827.56592788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5381 -0.0085 1.6160 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1265 -171.1184 -186.0956 0.0288 2.4705 0.0891

JOB |

Energies

Energy Value Units
SCF Done: -1827.56596022 Eh
Zero-point correction 0.401634 Eh
Thermal correction to Energy 0.428043 Eh
Thermal correction to Enthalpy 0.428987 Eh
Thermal correction to Gibbs Free Energy 0.340564 Eh
Sum of electronic and zero-point Energies -1827.164326 Eh
Sum of electronic and thermal Energies -1827.137917 Eh
Sum of electronic and thermal Enthalpies -1827.136973 Eh
Sum of electronic and thermal Free Energies -1827.225396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0403 1.7020 1.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1140 -192.0876 -184.9908 0.0412 0.0195 -0.5354

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