GENERAL INFO

Title: 34830G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492915
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C23H32N6O16P2
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

JOB |

Energies

Energy Value Units
SCF Done: -3110.23686387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
50.5251 11.1283 -11.8987 53.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-575.0675 -356.2028 -332.6356 108.0423 -75.5576 8.4536

JOB |

Energies

Energy Value Units
SCF Done: -3110.23686387 Eh
Zero-point correction 0.609578 Eh
Thermal correction to Energy 0.657042 Eh
Thermal correction to Enthalpy 0.657986 Eh
Thermal correction to Gibbs Free Energy 0.522140 Eh
Sum of electronic and zero-point Energies -3109.627286 Eh
Sum of electronic and thermal Energies -3109.579822 Eh
Sum of electronic and thermal Enthalpies -3109.578878 Eh
Sum of electronic and thermal Free Energies -3109.714724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
50.5251 11.1283 -11.8987 53.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-575.0675 -356.2028 -332.6356 108.0423 -75.5576 8.4536

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