GENERAL INFO

Title: 000196793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 5 O 9 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: -2066.36899714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2866 -1.0329 -1.0168 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1453 -219.5925 -202.4252 -2.4843 7.0429 6.6712

JOB |

Energies

Energy Value Units
SCF Done: -2066.36894297 Eh
Zero-point correction 0.442347 Eh
Thermal correction to Energy 0.475521 Eh
Thermal correction to Enthalpy 0.476465 Eh
Thermal correction to Gibbs Free Energy 0.373843 Eh
Sum of electronic and zero-point Energies -2065.926596 Eh
Sum of electronic and thermal Energies -2065.893422 Eh
Sum of electronic and thermal Enthalpies -2065.892478 Eh
Sum of electronic and thermal Free Energies -2065.995100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2095 3.2319 1.0012 3.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4545 -195.2585 -200.0446 13.9492 -6.6291 -3.9404

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