GENERAL INFO

Title: 000076627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 O 3 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: -1343.84119343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9713 -0.1932 2.1796 2.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5301 -138.0012 -157.6315 -0.9136 0.9427 -2.0787

JOB |

Energies

Energy Value Units
SCF Done: -1343.84112538 Eh
Zero-point correction 0.421885 Eh
Thermal correction to Energy 0.447677 Eh
Thermal correction to Enthalpy 0.448621 Eh
Thermal correction to Gibbs Free Energy 0.359466 Eh
Sum of electronic and zero-point Energies -1343.419241 Eh
Sum of electronic and thermal Energies -1343.393448 Eh
Sum of electronic and thermal Enthalpies -1343.392504 Eh
Sum of electronic and thermal Free Energies -1343.481660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9717 -0.5141 2.1281 2.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9093 -137.8877 -157.8927 -0.9108 0.4226 1.1355

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