GENERAL INFO

Title: 000191228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 3 O 7 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: -1805.54345965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0060 4.4927 -5.6000 8.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1921 -161.1026 -208.9425 -10.5408 -2.3824 10.9218

JOB |

Energies

Energy Value Units
SCF Done: -1805.54349466 Eh
Zero-point correction 0.403091 Eh
Thermal correction to Energy 0.432621 Eh
Thermal correction to Enthalpy 0.433565 Eh
Thermal correction to Gibbs Free Energy 0.337809 Eh
Sum of electronic and zero-point Energies -1805.140404 Eh
Sum of electronic and thermal Energies -1805.110874 Eh
Sum of electronic and thermal Enthalpies -1805.109929 Eh
Sum of electronic and thermal Free Energies -1805.205686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1116 6.3950 -0.7576 8.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3717 -176.4697 -200.1207 -20.1566 -5.3352 15.4994

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