GENERAL INFO

Title: 000163544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1781.78918209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0893 -1.7886 -8.7920 10.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9434 -198.2333 -171.5645 -12.9387 -5.8597 -16.3614

JOB |

Energies

Energy Value Units
SCF Done: -1781.78920749 Eh
Zero-point correction 0.300826 Eh
Thermal correction to Energy 0.327360 Eh
Thermal correction to Enthalpy 0.328304 Eh
Thermal correction to Gibbs Free Energy 0.242536 Eh
Sum of electronic and zero-point Energies -1781.488381 Eh
Sum of electronic and thermal Energies -1781.461848 Eh
Sum of electronic and thermal Enthalpies -1781.460904 Eh
Sum of electronic and thermal Free Energies -1781.546671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1318 2.2354 9.1826 10.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0449 -185.2646 -171.7448 17.0139 10.3886 -12.6524

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