GENERAL INFO

Title: 000191049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: -1492.69286615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 0.3835 -1.0246 1.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1441 -152.4575 -156.5105 -2.6527 -0.5264 -0.4573

JOB |

Energies

Energy Value Units
SCF Done: -1492.69285727 Eh
Zero-point correction 0.393849 Eh
Thermal correction to Energy 0.419244 Eh
Thermal correction to Enthalpy 0.420188 Eh
Thermal correction to Gibbs Free Energy 0.334137 Eh
Sum of electronic and zero-point Energies -1492.299009 Eh
Sum of electronic and thermal Energies -1492.273613 Eh
Sum of electronic and thermal Enthalpies -1492.272669 Eh
Sum of electronic and thermal Free Energies -1492.358720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0608 -0.1416 -1.0924 1.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0169 -151.1289 -156.0892 -1.7822 0.3679 1.3275

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