GENERAL INFO

Title: 000271198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16NO5P
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: -1237.78593114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3997 -6.7403 -0.9706 6.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9299 -125.2617 -121.0476 0.7887 -5.3150 6.4439

JOB |

Energies

Energy Value Units
SCF Done: -1237.78593361 Eh
Zero-point correction 0.269772 Eh
Thermal correction to Energy 0.289315 Eh
Thermal correction to Enthalpy 0.290259 Eh
Thermal correction to Gibbs Free Energy 0.219908 Eh
Sum of electronic and zero-point Energies -1237.516161 Eh
Sum of electronic and thermal Energies -1237.496619 Eh
Sum of electronic and thermal Enthalpies -1237.495675 Eh
Sum of electronic and thermal Free Energies -1237.566025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3648 5.8381 -3.5196 6.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5350 -128.6551 -117.3165 3.8431 4.0687 -2.8744

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