GENERAL INFO

Title: 000196156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 2 O 10 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: -1975.69081617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3754 -7.7234 2.8935 9.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2588 -212.4281 -225.9933 7.3809 -9.7112 4.4776

JOB |

Energies

Energy Value Units
SCF Done: -1975.69087471 Eh
Zero-point correction 0.396345 Eh
Thermal correction to Energy 0.428397 Eh
Thermal correction to Enthalpy 0.429342 Eh
Thermal correction to Gibbs Free Energy 0.330883 Eh
Sum of electronic and zero-point Energies -1975.294529 Eh
Sum of electronic and thermal Energies -1975.262477 Eh
Sum of electronic and thermal Enthalpies -1975.261533 Eh
Sum of electronic and thermal Free Energies -1975.359991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7497 5.3539 3.5967 9.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5894 -212.9550 -207.5911 6.9339 35.8534 5.0626

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