GENERAL INFO

Title: 000258366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N2O7P
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: -1515.71638863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 6.8333 0.3514 6.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8349 -173.7222 -149.8072 0.8607 -3.7253 -8.7236

JOB |

Energies

Energy Value Units
SCF Done: -1515.71638501 Eh
Zero-point correction 0.234576 Eh
Thermal correction to Energy 0.257655 Eh
Thermal correction to Enthalpy 0.258599 Eh
Thermal correction to Gibbs Free Energy 0.179913 Eh
Sum of electronic and zero-point Energies -1515.481809 Eh
Sum of electronic and thermal Energies -1515.458730 Eh
Sum of electronic and thermal Enthalpies -1515.457786 Eh
Sum of electronic and thermal Free Energies -1515.536472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 -6.8275 -0.4387 6.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7822 -175.1573 -149.9953 -1.7678 3.1039 -8.1621

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