GENERAL INFO

Title: 000271200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18NO6P
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: -1352.16726083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1712 -3.9683 4.2577 5.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8653 -125.7747 -141.3110 -16.3021 -1.9121 4.6923

JOB |

Energies

Energy Value Units
SCF Done: -1352.16722511 Eh
Zero-point correction 0.300849 Eh
Thermal correction to Energy 0.323205 Eh
Thermal correction to Enthalpy 0.324150 Eh
Thermal correction to Gibbs Free Energy 0.246364 Eh
Sum of electronic and zero-point Energies -1351.866376 Eh
Sum of electronic and thermal Energies -1351.844020 Eh
Sum of electronic and thermal Enthalpies -1351.843076 Eh
Sum of electronic and thermal Free Energies -1351.920862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1735 3.3013 4.7928 5.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9238 -138.3519 -128.5594 -5.6458 14.5931 -7.0456

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