GENERAL INFO

Title: 000277865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20N3O2P
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: -1618.69079715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6471 -0.5176 1.1770 14.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9255 -170.4686 -166.6422 -0.2403 -5.5029 -0.7209

JOB |

Energies

Energy Value Units
SCF Done: -1618.69077118 Eh
Zero-point correction 0.384616 Eh
Thermal correction to Energy 0.411943 Eh
Thermal correction to Enthalpy 0.412887 Eh
Thermal correction to Gibbs Free Energy 0.320682 Eh
Sum of electronic and zero-point Energies -1618.306155 Eh
Sum of electronic and thermal Energies -1618.278828 Eh
Sum of electronic and thermal Enthalpies -1618.277884 Eh
Sum of electronic and thermal Free Energies -1618.370089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6666 0.0210 1.0518 14.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4117 -170.2683 -167.0196 -3.0874 -6.1577 1.0811

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