GENERAL INFO

Title: 000277676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173437
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: -1525.38839713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4274 -0.6791 5.9438 13.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0812 -156.1105 -162.3229 2.9071 21.3763 -0.5531

JOB |

Energies

Energy Value Units
SCF Done: -1525.38837626 Eh
Zero-point correction 0.364381 Eh
Thermal correction to Energy 0.389378 Eh
Thermal correction to Enthalpy 0.390322 Eh
Thermal correction to Gibbs Free Energy 0.306323 Eh
Sum of electronic and zero-point Energies -1525.023995 Eh
Sum of electronic and thermal Energies -1524.998998 Eh
Sum of electronic and thermal Enthalpies -1524.998054 Eh
Sum of electronic and thermal Free Energies -1525.082053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5231 0.0560 -2.7084 13.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5548 -156.4673 -155.6619 -6.3378 2.1836 -0.0531

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