GENERAL INFO

Title: 000258367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7N2O11P
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: -1813.93001564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1307 8.0542 -0.6106 8.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3863 -184.9250 -167.4718 0.0859 -2.7932 -6.8354

JOB |

Energies

Energy Value Units
SCF Done: -1813.93001699 Eh
Zero-point correction 0.207186 Eh
Thermal correction to Energy 0.232552 Eh
Thermal correction to Enthalpy 0.233496 Eh
Thermal correction to Gibbs Free Energy 0.149307 Eh
Sum of electronic and zero-point Energies -1813.722831 Eh
Sum of electronic and thermal Energies -1813.697465 Eh
Sum of electronic and thermal Enthalpies -1813.696521 Eh
Sum of electronic and thermal Free Energies -1813.780710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1431 -8.0587 0.5449 8.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3563 -186.6071 -167.6762 -0.3788 2.7155 -6.5214

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