GENERAL INFO

Title: 000265053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N2O5P
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: -1484.50235750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5018 -1.9974 -4.9505 10.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9683 -146.9253 -154.0436 5.9858 -2.5001 2.1548

JOB |

Energies

Energy Value Units
SCF Done: -1484.50233084 Eh
Zero-point correction 0.336262 Eh
Thermal correction to Energy 0.360952 Eh
Thermal correction to Enthalpy 0.361896 Eh
Thermal correction to Gibbs Free Energy 0.278764 Eh
Sum of electronic and zero-point Energies -1484.166069 Eh
Sum of electronic and thermal Energies -1484.141379 Eh
Sum of electronic and thermal Enthalpies -1484.140435 Eh
Sum of electronic and thermal Free Energies -1484.223567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5650 4.7927 2.0741 10.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6637 -148.4438 -152.9053 -4.5599 6.1078 -3.3077

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