GENERAL INFO

Title: 000271195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18NO5P
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: -1277.03319915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9931 -6.3364 -1.5465 6.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0540 -121.5388 -130.9206 -1.9396 -10.7965 -4.3547

JOB |

Energies

Energy Value Units
SCF Done: -1277.03316652 Eh
Zero-point correction 0.298031 Eh
Thermal correction to Energy 0.318892 Eh
Thermal correction to Enthalpy 0.319836 Eh
Thermal correction to Gibbs Free Energy 0.245974 Eh
Sum of electronic and zero-point Energies -1276.735135 Eh
Sum of electronic and thermal Energies -1276.714275 Eh
Sum of electronic and thermal Enthalpies -1276.713330 Eh
Sum of electronic and thermal Free Energies -1276.787193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2260 6.2613 -1.6785 6.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4771 -122.1443 -130.3012 -0.6139 11.1739 3.9966

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