GENERAL INFO

Title: 20C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492897
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C16H30N7O10P2
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: -2445.74060917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-68.7421 -3.5292 -1.9325 68.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
8.3656 -364.1083 -228.2614 -21.0237 66.9768 -8.9058

JOB |

Energies

Energy Value Units
SCF Done: -2445.74060917 Eh
Zero-point correction 0.522757 Eh
Thermal correction to Energy 0.560908 Eh
Thermal correction to Enthalpy 0.561852 Eh
Thermal correction to Gibbs Free Energy 0.445724 Eh
Sum of electronic and zero-point Energies -2445.217852 Eh
Sum of electronic and thermal Energies -2445.179701 Eh
Sum of electronic and thermal Enthalpies -2445.178757 Eh
Sum of electronic and thermal Free Energies -2445.294885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-68.7421 -3.5292 -1.9325 68.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
8.3656 -364.1083 -228.2614 -21.0237 66.9768 -8.9058

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