GENERAL INFO

Title: 000261612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O5P
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: -1178.81384278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3407 8.4213 0.0893 9.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2127 -119.1764 -109.2503 8.8968 0.0061 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1178.81382948 Eh
Zero-point correction 0.270020 Eh
Thermal correction to Energy 0.287751 Eh
Thermal correction to Enthalpy 0.288695 Eh
Thermal correction to Gibbs Free Energy 0.222483 Eh
Sum of electronic and zero-point Energies -1178.543810 Eh
Sum of electronic and thermal Energies -1178.526079 Eh
Sum of electronic and thermal Enthalpies -1178.525134 Eh
Sum of electronic and thermal Free Energies -1178.591347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1918 -8.5144 0.0110 9.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1859 -118.2712 -109.2514 8.6484 -0.0051 0.0321

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