GENERAL INFO

Title: 071C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492896
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N3O12P2
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2256.43255581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1190 -10.1921 1.8230 19.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0930 -281.6828 -209.1463 7.9788 18.6643 -11.9240

JOB |

Energies

Energy Value Units
SCF Done: -2256.43255581 Eh
Zero-point correction 0.364166 Eh
Thermal correction to Energy 0.394921 Eh
Thermal correction to Enthalpy 0.395866 Eh
Thermal correction to Gibbs Free Energy 0.296987 Eh
Sum of electronic and zero-point Energies -2256.068389 Eh
Sum of electronic and thermal Energies -2256.037634 Eh
Sum of electronic and thermal Enthalpies -2256.036690 Eh
Sum of electronic and thermal Free Energies -2256.135569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1190 -10.1921 1.8230 19.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0930 -281.6828 -209.1463 7.9788 18.6643 -11.9240

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