GENERAL INFO

Title: 000275743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12NO5P
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: -1273.49024752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3857 0.7142 1.2853 3.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3011 -126.6190 -107.8214 5.3299 9.3760 -7.8769

JOB |

Energies

Energy Value Units
SCF Done: -1273.49021596 Eh
Zero-point correction 0.230511 Eh
Thermal correction to Energy 0.249378 Eh
Thermal correction to Enthalpy 0.250322 Eh
Thermal correction to Gibbs Free Energy 0.179985 Eh
Sum of electronic and zero-point Energies -1273.259705 Eh
Sum of electronic and thermal Energies -1273.240838 Eh
Sum of electronic and thermal Enthalpies -1273.239893 Eh
Sum of electronic and thermal Free Energies -1273.310231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2836 0.3592 -1.6466 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9573 -113.8408 -119.6011 1.5275 11.8093 9.8702

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