GENERAL INFO

Title: 000251854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19O8P
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: -1790.89024484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4302 0.0814 0.3728 1.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5004 -155.2947 -188.9033 6.1108 6.9124 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1790.89027090 Eh
Zero-point correction 0.364731 Eh
Thermal correction to Energy 0.394766 Eh
Thermal correction to Enthalpy 0.395710 Eh
Thermal correction to Gibbs Free Energy 0.298797 Eh
Sum of electronic and zero-point Energies -1790.525540 Eh
Sum of electronic and thermal Energies -1790.495505 Eh
Sum of electronic and thermal Enthalpies -1790.494561 Eh
Sum of electronic and thermal Free Energies -1790.591474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 -0.5037 -0.4351 1.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6052 -159.1704 -187.8336 -1.9227 -0.4542 -7.8627

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