GENERAL INFO

Title: 10G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492925
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C19H28N5O13P2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2674.96207017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.1506 14.7725 -5.0436 54.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.5019 -275.3461 -258.1479 53.5409 -33.8406 -63.9547

JOB |

Energies

Energy Value Units
SCF Done: -2674.96207017 Eh
Zero-point correction 0.524215 Eh
Thermal correction to Energy 0.563180 Eh
Thermal correction to Enthalpy 0.564125 Eh
Thermal correction to Gibbs Free Energy 0.447368 Eh
Sum of electronic and zero-point Energies -2674.437855 Eh
Sum of electronic and thermal Energies -2674.398890 Eh
Sum of electronic and thermal Enthalpies -2674.397946 Eh
Sum of electronic and thermal Free Energies -2674.514703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.1506 14.7725 -5.0436 54.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.5019 -275.3461 -258.1479 53.5409 -33.8406 -63.9547

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