GENERAL INFO

Title: 000270349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16NO4P
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: -934.260760603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2178 1.9364 -0.3173 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3350 -80.0982 -84.5168 1.7751 -2.5214 4.7908

JOB |

Energies

Energy Value Units
SCF Done: -934.260695619 Eh
Zero-point correction 0.226380 Eh
Thermal correction to Energy 0.243329 Eh
Thermal correction to Enthalpy 0.244273 Eh
Thermal correction to Gibbs Free Energy 0.179894 Eh
Sum of electronic and zero-point Energies -934.034315 Eh
Sum of electronic and thermal Energies -934.017366 Eh
Sum of electronic and thermal Enthalpies -934.016422 Eh
Sum of electronic and thermal Free Energies -934.080802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2542 1.7970 0.7760 1.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3004 -78.4876 -86.3415 -1.4328 -2.5200 -2.9608

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