GENERAL INFO

Title: 000276857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24NO3P
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: -1739.19830934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0035 3.6161 0.5011 9.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5134 -201.3263 -186.7982 -24.5354 -1.0890 -6.8285

JOB |

Energies

Energy Value Units
SCF Done: -1739.19831895 Eh
Zero-point correction 0.448016 Eh
Thermal correction to Energy 0.478287 Eh
Thermal correction to Enthalpy 0.479231 Eh
Thermal correction to Gibbs Free Energy 0.383255 Eh
Sum of electronic and zero-point Energies -1738.750303 Eh
Sum of electronic and thermal Energies -1738.720032 Eh
Sum of electronic and thermal Enthalpies -1738.719088 Eh
Sum of electronic and thermal Free Energies -1738.815064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1522 -3.2430 0.3304 9.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8628 -199.9604 -185.9869 -25.3930 -0.3900 5.9896

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