GENERAL INFO

Title: 000168757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103053
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: -1492.69355404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2057 -0.5635 0.4386 0.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3001 -151.2283 -163.5597 -5.1180 1.0919 -3.7109

JOB |

Energies

Energy Value Units
SCF Done: -1492.69350472 Eh
Zero-point correction 0.393437 Eh
Thermal correction to Energy 0.419133 Eh
Thermal correction to Enthalpy 0.420078 Eh
Thermal correction to Gibbs Free Energy 0.332967 Eh
Sum of electronic and zero-point Energies -1492.300068 Eh
Sum of electronic and thermal Energies -1492.274371 Eh
Sum of electronic and thermal Enthalpies -1492.273427 Eh
Sum of electronic and thermal Free Energies -1492.360537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2937 0.5902 -0.3444 0.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4803 -151.4024 -164.3007 4.7725 1.1476 -1.6417

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