GENERAL INFO

Title: 000104322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1414.19193566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 -0.0525 0.1131 0.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0798 -139.4093 -141.6738 0.5249 -1.7299 -2.0350

JOB |

Energies

Energy Value Units
SCF Done: -1414.19197199 Eh
Zero-point correction 0.338034 Eh
Thermal correction to Energy 0.360885 Eh
Thermal correction to Enthalpy 0.361829 Eh
Thermal correction to Gibbs Free Energy 0.280270 Eh
Sum of electronic and zero-point Energies -1413.853938 Eh
Sum of electronic and thermal Energies -1413.831087 Eh
Sum of electronic and thermal Enthalpies -1413.830142 Eh
Sum of electronic and thermal Free Energies -1413.911702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2704 0.0327 0.1087 0.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8749 -139.1585 -142.1295 -0.0136 -2.2183 -0.9174

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