GENERAL INFO

Title: 000282861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14NO5P
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: -1046.25663292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5850 -2.4990 0.4811 3.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0195 -81.7787 -92.8558 -7.2249 9.6441 3.1314

JOB |

Energies

Energy Value Units
SCF Done: -1046.25669750 Eh
Zero-point correction 0.214105 Eh
Thermal correction to Energy 0.232341 Eh
Thermal correction to Enthalpy 0.233285 Eh
Thermal correction to Gibbs Free Energy 0.166103 Eh
Sum of electronic and zero-point Energies -1046.042592 Eh
Sum of electronic and thermal Energies -1046.024357 Eh
Sum of electronic and thermal Enthalpies -1046.023413 Eh
Sum of electronic and thermal Free Energies -1046.090594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7123 2.1562 1.0729 3.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4425 -80.5368 -92.5383 -3.2865 -11.4834 1.1647

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