GENERAL INFO

Title: 3483G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492921
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C23H32N6O15P2
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: -3035.03187943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.4992 13.3046 -2.9819 50.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-568.1921 -354.4972 -317.9910 137.1957 -1.3492 10.5294

JOB |

Energies

Energy Value Units
SCF Done: -3035.03187943 Eh
Zero-point correction 0.604677 Eh
Thermal correction to Energy 0.651191 Eh
Thermal correction to Enthalpy 0.652135 Eh
Thermal correction to Gibbs Free Energy 0.517759 Eh
Sum of electronic and zero-point Energies -3034.427203 Eh
Sum of electronic and thermal Energies -3034.380689 Eh
Sum of electronic and thermal Enthalpies -3034.379745 Eh
Sum of electronic and thermal Free Energies -3034.514120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.4992 13.3046 -2.9819 50.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-568.1920 -354.4972 -317.9910 137.1957 -1.3492 10.5294

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