GENERAL INFO

Title: 000277713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21N2O5P
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: -1790.11579398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5889 2.7156 -2.1939 6.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3735 -176.9628 -198.1534 -1.1638 29.3028 2.7136

JOB |

Energies

Energy Value Units
SCF Done: -1790.11566853 Eh
Zero-point correction 0.404623 Eh
Thermal correction to Energy 0.434313 Eh
Thermal correction to Enthalpy 0.435257 Eh
Thermal correction to Gibbs Free Energy 0.334532 Eh
Sum of electronic and zero-point Energies -1789.711046 Eh
Sum of electronic and thermal Energies -1789.681356 Eh
Sum of electronic and thermal Enthalpies -1789.680412 Eh
Sum of electronic and thermal Free Energies -1789.781137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3838 1.4993 0.6515 6.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6645 -179.2600 -188.4412 -9.4000 21.6994 -0.1224

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