GENERAL INFO

Title: 00G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492920
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H24N5O18P3
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: -4 1

JOB |

Energies

Energy Value Units
SCF Done: -3314.26236924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.8800 23.6957 -2.1439 57.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-816.4192 -436.1706 -279.4843 -6.2757 70.4823 -44.2467

JOB |

Energies

Energy Value Units
SCF Done: -3314.26236924 Eh
Zero-point correction 0.487818 Eh
Thermal correction to Energy 0.530317 Eh
Thermal correction to Enthalpy 0.531261 Eh
Thermal correction to Gibbs Free Energy 0.404039 Eh
Sum of electronic and zero-point Energies -3313.774551 Eh
Sum of electronic and thermal Energies -3313.732052 Eh
Sum of electronic and thermal Enthalpies -3313.731108 Eh
Sum of electronic and thermal Free Energies -3313.858330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.8800 23.6957 -2.1439 57.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-816.4192 -436.1706 -279.4843 -6.2757 70.4823 -44.2467

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