GENERAL INFO

Title: 000261614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N2O5P
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: -1218.05847198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4429 1.8928 -8.8131 9.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2752 -115.9060 -121.8830 -2.1018 10.5085 1.3504

JOB |

Energies

Energy Value Units
SCF Done: -1218.05845366 Eh
Zero-point correction 0.298583 Eh
Thermal correction to Energy 0.317411 Eh
Thermal correction to Enthalpy 0.318355 Eh
Thermal correction to Gibbs Free Energy 0.250921 Eh
Sum of electronic and zero-point Energies -1217.759871 Eh
Sum of electronic and thermal Energies -1217.741043 Eh
Sum of electronic and thermal Enthalpies -1217.740099 Eh
Sum of electronic and thermal Free Energies -1217.807533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3336 1.7654 8.8691 9.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0844 -115.7710 -121.5877 1.8378 10.5119 -0.9928

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