GENERAL INFO

Title: 102G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492926
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C19H28N5O14P2
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: -2750.15271743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.2063 -20.8814 5.1049 57.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7441 -283.9188 -272.0413 -21.7389 26.1236 -58.0410

JOB |

Energies

Energy Value Units
SCF Done: -2750.15271743 Eh
Zero-point correction 0.530808 Eh
Thermal correction to Energy 0.569989 Eh
Thermal correction to Enthalpy 0.570933 Eh
Thermal correction to Gibbs Free Energy 0.452379 Eh
Sum of electronic and zero-point Energies -2749.621909 Eh
Sum of electronic and thermal Energies -2749.582729 Eh
Sum of electronic and thermal Enthalpies -2749.581784 Eh
Sum of electronic and thermal Free Energies -2749.700339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.2063 -20.8814 5.1049 57.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7441 -283.9188 -272.0413 -21.7389 26.1236 -58.0410

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