GENERAL INFO

Title: 000164953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 3 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: -1876.26072365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 4.3919 2.4411 5.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9510 -214.6581 -171.1848 -12.8260 -17.5679 11.1242

JOB |

Energies

Energy Value Units
SCF Done: -1876.26054967 Eh
Zero-point correction 0.344120 Eh
Thermal correction to Energy 0.373068 Eh
Thermal correction to Enthalpy 0.374012 Eh
Thermal correction to Gibbs Free Energy 0.278885 Eh
Sum of electronic and zero-point Energies -1875.916430 Eh
Sum of electronic and thermal Energies -1875.887482 Eh
Sum of electronic and thermal Enthalpies -1875.886537 Eh
Sum of electronic and thermal Free Energies -1875.981665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 -3.8056 3.3199 5.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3148 -217.6727 -167.5787 -6.2642 16.8211 -2.0354

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