GENERAL INFO

Title: 28A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492850
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N5O10P2
Calculation type: Geometry optimization Minimum
Method(s): M062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2254.83560762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3428 -3.4493 -5.5444 19.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6982 -284.5724 -216.2900 -1.8002 7.5672 -7.1399

JOB |

Energies

Energy Value Units
SCF Done: -2254.83560762 Eh
Zero-point correction 0.394579 Eh
Thermal correction to Energy 0.426315 Eh
Thermal correction to Enthalpy 0.427260 Eh
Thermal correction to Gibbs Free Energy 0.326831 Eh
Sum of electronic and zero-point Energies -2254.441028 Eh
Sum of electronic and thermal Energies -2254.409292 Eh
Sum of electronic and thermal Enthalpies -2254.408348 Eh
Sum of electronic and thermal Free Energies -2254.508777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3428 -3.4493 -5.5444 19.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6982 -284.5724 -216.2900 -1.8002 7.5672 -7.1399

Report data Creative Commons License
This HTML file Creative Commons License