GENERAL INFO

Title: 000263429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N2O9P
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: -1745.69218990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6863 -1.6932 3.8983 4.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9499 -167.2465 -172.1235 -14.5489 28.1849 9.0732

JOB |

Energies

Energy Value Units
SCF Done: -1745.69229068 Eh
Zero-point correction 0.321171 Eh
Thermal correction to Energy 0.348928 Eh
Thermal correction to Enthalpy 0.349872 Eh
Thermal correction to Gibbs Free Energy 0.258694 Eh
Sum of electronic and zero-point Energies -1745.371120 Eh
Sum of electronic and thermal Energies -1745.343363 Eh
Sum of electronic and thermal Enthalpies -1745.342419 Eh
Sum of electronic and thermal Free Energies -1745.433596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1843 1.4223 -3.7576 4.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4757 -157.8768 -188.7282 -8.4764 22.6755 -3.3234

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