GENERAL INFO

Title: 000271160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18NO5P
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: -1162.82180846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3206 -5.1712 3.0922 6.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8933 -115.7226 -113.8204 -3.1601 -1.3103 0.6980

JOB |

Energies

Energy Value Units
SCF Done: -1162.82178045 Eh
Zero-point correction 0.278335 Eh
Thermal correction to Energy 0.298077 Eh
Thermal correction to Enthalpy 0.299022 Eh
Thermal correction to Gibbs Free Energy 0.228783 Eh
Sum of electronic and zero-point Energies -1162.543445 Eh
Sum of electronic and thermal Energies -1162.523703 Eh
Sum of electronic and thermal Enthalpies -1162.522759 Eh
Sum of electronic and thermal Free Energies -1162.592997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4003 3.6751 4.7688 6.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3196 -113.7369 -114.8330 -4.3678 1.7188 -0.8959

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