GENERAL INFO

Title: 000116725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1415.35105222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0702 -0.8356 0.1404 1.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9069 -142.8238 -149.0255 -4.8460 -4.1695 1.3125

JOB |

Energies

Energy Value Units
SCF Done: -1415.35107945 Eh
Zero-point correction 0.361941 Eh
Thermal correction to Energy 0.384091 Eh
Thermal correction to Enthalpy 0.385035 Eh
Thermal correction to Gibbs Free Energy 0.306151 Eh
Sum of electronic and zero-point Energies -1414.989139 Eh
Sum of electronic and thermal Energies -1414.966988 Eh
Sum of electronic and thermal Enthalpies -1414.966044 Eh
Sum of electronic and thermal Free Energies -1415.044928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 0.6372 -0.2748 1.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1216 -143.9595 -149.4193 4.6852 3.1914 -0.2143

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