GENERAL INFO

Title: 347G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492919
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C20H28N6O13P2
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: -2767.96102755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.1886 -3.5065 18.0087 44.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9925 -325.4979 -323.1725 -51.3279 139.5029 -0.7516

JOB |

Energies

Energy Value Units
SCF Done: -2767.96102755 Eh
Zero-point correction 0.534101 Eh
Thermal correction to Energy 0.575091 Eh
Thermal correction to Enthalpy 0.576035 Eh
Thermal correction to Gibbs Free Energy 0.454161 Eh
Sum of electronic and zero-point Energies -2767.426927 Eh
Sum of electronic and thermal Energies -2767.385937 Eh
Sum of electronic and thermal Enthalpies -2767.384992 Eh
Sum of electronic and thermal Free Energies -2767.506866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.1886 -3.5065 18.0087 44.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9925 -325.4979 -323.1725 -51.3279 139.5029 -0.7516

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