GENERAL INFO

Title: 000253998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20O2P2
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: -1757.86334251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2625 -164.7023 -175.5768 -2.7080 1.6898 3.5880

JOB |

Energies

Energy Value Units
SCF Done: -1757.86357587 Eh
Zero-point correction 0.367175 Eh
Thermal correction to Energy 0.392763 Eh
Thermal correction to Enthalpy 0.393708 Eh
Thermal correction to Gibbs Free Energy 0.308192 Eh
Sum of electronic and zero-point Energies -1757.496401 Eh
Sum of electronic and thermal Energies -1757.470812 Eh
Sum of electronic and thermal Enthalpies -1757.469868 Eh
Sum of electronic and thermal Free Energies -1757.555384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8168 -164.9499 -175.7644 -0.1045 -0.3220 3.5869

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