GENERAL INFO

Title: 000083759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 4 O 2 P 2
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: -1977.82914321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0031 -0.0004 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0756 -189.1550 -198.1402 -0.6775 4.4494 2.5743

JOB |

Energies

Energy Value Units
SCF Done: -1977.82916337 Eh
Zero-point correction 0.410885 Eh
Thermal correction to Energy 0.440025 Eh
Thermal correction to Enthalpy 0.440969 Eh
Thermal correction to Gibbs Free Energy 0.345172 Eh
Sum of electronic and zero-point Energies -1977.418279 Eh
Sum of electronic and thermal Energies -1977.389139 Eh
Sum of electronic and thermal Enthalpies -1977.388194 Eh
Sum of electronic and thermal Free Energies -1977.483991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0035 0.0001 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9045 -188.8835 -197.5810 2.1431 5.1422 -2.1408

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