GENERAL INFO

Title: 000299350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N2O5P
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: -1294.18906799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8793 -4.3190 0.8990 9.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3665 -120.8771 -116.0147 11.0968 -7.5867 0.8543

JOB |

Energies

Energy Value Units
SCF Done: -1294.18901043 Eh
Zero-point correction 0.306303 Eh
Thermal correction to Energy 0.328682 Eh
Thermal correction to Enthalpy 0.329626 Eh
Thermal correction to Gibbs Free Energy 0.252005 Eh
Sum of electronic and zero-point Energies -1293.882707 Eh
Sum of electronic and thermal Energies -1293.860328 Eh
Sum of electronic and thermal Enthalpies -1293.859384 Eh
Sum of electronic and thermal Free Energies -1293.937005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6138 1.6339 1.7904 9.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8733 -116.1775 -128.8188 -7.9653 -27.5428 -3.1532

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