GENERAL INFO

Title: 000014180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 2 O 8 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: -1479.26376673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3036 -11.4115 -1.9178 12.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9994 -131.9970 -145.1928 -7.3580 -18.7603 -6.5580

JOB |

Energies

Energy Value Units
SCF Done: -1479.26372062 Eh
Zero-point correction 0.271168 Eh
Thermal correction to Energy 0.292620 Eh
Thermal correction to Enthalpy 0.293564 Eh
Thermal correction to Gibbs Free Energy 0.219780 Eh
Sum of electronic and zero-point Energies -1478.992552 Eh
Sum of electronic and thermal Energies -1478.971101 Eh
Sum of electronic and thermal Enthalpies -1478.970157 Eh
Sum of electronic and thermal Free Energies -1479.043941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5122 10.0806 -1.9840 12.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9702 -129.6876 -145.8626 -4.2793 19.0738 2.7770

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