GENERAL INFO

Title: 000251846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17O6P
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: -1563.28724845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0582 -1.4396 -0.0784 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2891 -140.1564 -168.0859 -1.7683 -6.1163 -1.3955

JOB |

Energies

Energy Value Units
SCF Done: -1563.28722319 Eh
Zero-point correction 0.323853 Eh
Thermal correction to Energy 0.349162 Eh
Thermal correction to Enthalpy 0.350106 Eh
Thermal correction to Gibbs Free Energy 0.263459 Eh
Sum of electronic and zero-point Energies -1562.963371 Eh
Sum of electronic and thermal Energies -1562.938062 Eh
Sum of electronic and thermal Enthalpies -1562.937117 Eh
Sum of electronic and thermal Free Energies -1563.023764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1380 -1.3506 -0.2920 1.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2461 -140.0590 -168.3840 -2.1790 -4.9289 2.2976

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