GENERAL INFO

Title: 3470G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492917
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C20H28N6O14P2
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: -2843.16741727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.2304 -6.0582 5.5196 30.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-660.2114 -334.0251 -281.4590 -37.6590 46.3140 3.5794

JOB |

Energies

Energy Value Units
SCF Done: -2843.16741727 Eh
Zero-point correction 0.539148 Eh
Thermal correction to Energy 0.580699 Eh
Thermal correction to Enthalpy 0.581643 Eh
Thermal correction to Gibbs Free Energy 0.459439 Eh
Sum of electronic and zero-point Energies -2842.628270 Eh
Sum of electronic and thermal Energies -2842.586718 Eh
Sum of electronic and thermal Enthalpies -2842.585774 Eh
Sum of electronic and thermal Free Energies -2842.707978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.2304 -6.0582 5.5196 30.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-660.2114 -334.0251 -281.4590 -37.6590 46.3140 3.5794

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