GENERAL INFO

Title: 000034697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1497.47131940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0867 2.1980 -2.4769 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5365 -173.6248 -167.2530 10.8334 -5.7273 -4.0858

JOB |

Energies

Energy Value Units
SCF Done: -1497.47127941 Eh
Zero-point correction 0.482355 Eh
Thermal correction to Energy 0.512138 Eh
Thermal correction to Enthalpy 0.513082 Eh
Thermal correction to Gibbs Free Energy 0.414212 Eh
Sum of electronic and zero-point Energies -1496.988925 Eh
Sum of electronic and thermal Energies -1496.959142 Eh
Sum of electronic and thermal Enthalpies -1496.958197 Eh
Sum of electronic and thermal Free Energies -1497.057068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1652 2.6890 1.8843 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3445 -171.4903 -168.9854 -12.5311 -3.2789 5.3919

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