GENERAL INFO

Title: 000254663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31O7P
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: -1646.82515108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 1.0051 2.2757 2.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2893 -157.4101 -173.0641 -0.6875 4.0867 -2.1377

JOB |

Energies

Energy Value Units
SCF Done: -1646.82507058 Eh
Zero-point correction 0.482140 Eh
Thermal correction to Energy 0.515182 Eh
Thermal correction to Enthalpy 0.516126 Eh
Thermal correction to Gibbs Free Energy 0.411783 Eh
Sum of electronic and zero-point Energies -1646.342931 Eh
Sum of electronic and thermal Energies -1646.309889 Eh
Sum of electronic and thermal Enthalpies -1646.308944 Eh
Sum of electronic and thermal Free Energies -1646.413287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7509 -1.7075 -2.0188 2.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4278 -156.3156 -171.5264 2.2756 2.6770 -6.1151

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