GENERAL INFO

Title: 000212843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14NO4P
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: -1161.36868249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3895 3.5447 -0.4885 10.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0999 -118.4503 -108.7072 -7.3770 0.4309 4.3882

JOB |

Energies

Energy Value Units
SCF Done: -1161.36870203 Eh
Zero-point correction 0.240663 Eh
Thermal correction to Energy 0.258860 Eh
Thermal correction to Enthalpy 0.259804 Eh
Thermal correction to Gibbs Free Energy 0.192073 Eh
Sum of electronic and zero-point Energies -1161.128039 Eh
Sum of electronic and thermal Energies -1161.109842 Eh
Sum of electronic and thermal Enthalpies -1161.108898 Eh
Sum of electronic and thermal Free Energies -1161.176629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5866 -3.0077 -0.1294 10.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7114 -120.4824 -107.4608 -8.3702 3.3520 -0.4533

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