GENERAL INFO

Title: 0583U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492990
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C18H30N3O12P2
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: -2453.35436267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1292 21.7419 -3.4797 29.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6110 -294.6447 -250.9443 -39.2166 -19.9998 13.8827

JOB |

Energies

Energy Value Units
SCF Done: -2453.35436267 Eh
Zero-point correction 0.521840 Eh
Thermal correction to Energy 0.559874 Eh
Thermal correction to Enthalpy 0.560819 Eh
Thermal correction to Gibbs Free Energy 0.445676 Eh
Sum of electronic and zero-point Energies -2452.832523 Eh
Sum of electronic and thermal Energies -2452.794488 Eh
Sum of electronic and thermal Enthalpies -2452.793544 Eh
Sum of electronic and thermal Free Energies -2452.908686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1292 21.7419 -3.4797 29.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6111 -294.6448 -250.9443 -39.2166 -19.9997 13.8827

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