GENERAL INFO

Title: 000273386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21O3P
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: -1454.37338189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4742 0.3636 0.2827 5.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8560 -150.9630 -149.2862 -2.4973 -6.0146 8.9788

JOB |

Energies

Energy Value Units
SCF Done: -1454.37329780 Eh
Zero-point correction 0.372927 Eh
Thermal correction to Energy 0.398867 Eh
Thermal correction to Enthalpy 0.399811 Eh
Thermal correction to Gibbs Free Energy 0.311830 Eh
Sum of electronic and zero-point Energies -1454.000370 Eh
Sum of electronic and thermal Energies -1453.974431 Eh
Sum of electronic and thermal Enthalpies -1453.973487 Eh
Sum of electronic and thermal Free Energies -1454.061468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2311 3.3972 0.8641 5.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9304 -156.1864 -152.1331 4.7470 6.0649 5.9130

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