GENERAL INFO

Title: 000296006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19N2O2P
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: -1525.38390576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6002 -2.1931 -0.9875 7.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7347 -159.7043 -157.6556 6.7684 -8.4612 3.6456

JOB |

Energies

Energy Value Units
SCF Done: -1525.38388228 Eh
Zero-point correction 0.364124 Eh
Thermal correction to Energy 0.389184 Eh
Thermal correction to Enthalpy 0.390129 Eh
Thermal correction to Gibbs Free Energy 0.305608 Eh
Sum of electronic and zero-point Energies -1525.019759 Eh
Sum of electronic and thermal Energies -1524.994698 Eh
Sum of electronic and thermal Enthalpies -1524.993754 Eh
Sum of electronic and thermal Free Energies -1525.078275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9403 0.0862 -0.6953 7.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6693 -158.1997 -158.9095 -6.0408 8.6982 -1.0560

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