GENERAL INFO

Title: 000093433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65213
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: -1492.71334963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5021 -0.1468 0.4070 0.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7879 -150.6611 -158.9321 4.4805 -3.6698 0.1591

JOB |

Energies

Energy Value Units
SCF Done: -1492.71323482 Eh
Zero-point correction 0.391268 Eh
Thermal correction to Energy 0.419035 Eh
Thermal correction to Enthalpy 0.419979 Eh
Thermal correction to Gibbs Free Energy 0.325789 Eh
Sum of electronic and zero-point Energies -1492.321966 Eh
Sum of electronic and thermal Energies -1492.294200 Eh
Sum of electronic and thermal Enthalpies -1492.293256 Eh
Sum of electronic and thermal Free Energies -1492.387446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4643 -0.2298 0.4122 0.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0104 -152.4974 -158.9024 3.9125 -3.9251 0.5632

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