GENERAL INFO

Title: 000103632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 N 3 O 4 P 1
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: -1844.04583753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0439 -0.0849 -0.8205 0.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4301 -147.8874 -225.9503 0.1879 -0.0703 0.0304

JOB |

Energies

Energy Value Units
SCF Done: -1844.04583205 Eh
Zero-point correction 0.385538 Eh
Thermal correction to Energy 0.413707 Eh
Thermal correction to Enthalpy 0.414651 Eh
Thermal correction to Gibbs Free Energy 0.322873 Eh
Sum of electronic and zero-point Energies -1843.660294 Eh
Sum of electronic and thermal Energies -1843.632125 Eh
Sum of electronic and thermal Enthalpies -1843.631181 Eh
Sum of electronic and thermal Free Energies -1843.722959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0172 0.0954 0.8203 0.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4174 -147.8993 -225.8714 0.1758 -0.0494 -0.0105

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