GENERAL INFO

Title: 000093420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65266
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: -1492.71266009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0711 -0.2557 0.1221 0.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8085 -148.6711 -153.6472 0.1987 -3.3192 2.2979

JOB |

Energies

Energy Value Units
SCF Done: -1492.71270876 Eh
Zero-point correction 0.391168 Eh
Thermal correction to Energy 0.419070 Eh
Thermal correction to Enthalpy 0.420014 Eh
Thermal correction to Gibbs Free Energy 0.326651 Eh
Sum of electronic and zero-point Energies -1492.321541 Eh
Sum of electronic and thermal Energies -1492.293639 Eh
Sum of electronic and thermal Enthalpies -1492.292694 Eh
Sum of electronic and thermal Free Energies -1492.386058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 -0.2472 0.1520 0.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2761 -148.3341 -155.5268 -0.1962 -3.0355 2.0582

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