GENERAL INFO

Title: 000281237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16NO4P
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: -1086.53310034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7797 2.9112 -0.1907 3.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2632 -104.6689 -102.9297 -3.6865 -4.7390 -3.9290

JOB |

Energies

Energy Value Units
SCF Done: -1086.53312627 Eh
Zero-point correction 0.252357 Eh
Thermal correction to Energy 0.270742 Eh
Thermal correction to Enthalpy 0.271686 Eh
Thermal correction to Gibbs Free Energy 0.204483 Eh
Sum of electronic and zero-point Energies -1086.280770 Eh
Sum of electronic and thermal Energies -1086.262384 Eh
Sum of electronic and thermal Enthalpies -1086.261440 Eh
Sum of electronic and thermal Free Energies -1086.328644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6557 -2.9888 0.0107 3.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7245 -104.8231 -103.4267 1.7963 4.7810 -4.2316

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