GENERAL INFO

Title: 0521U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492960
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H22N2O14P2
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: -2430.12008080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3386 14.9391 -12.5892 21.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.7763 -316.5350 -223.9853 -15.0195 -24.0235 5.6492

JOB |

Energies

Energy Value Units
SCF Done: -2430.12008080 Eh
Zero-point correction 0.415365 Eh
Thermal correction to Energy 0.449145 Eh
Thermal correction to Enthalpy 0.450089 Eh
Thermal correction to Gibbs Free Energy 0.346954 Eh
Sum of electronic and zero-point Energies -2429.704716 Eh
Sum of electronic and thermal Energies -2429.670936 Eh
Sum of electronic and thermal Enthalpies -2429.669992 Eh
Sum of electronic and thermal Free Energies -2429.773127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3386 14.9391 -12.5892 21.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.7763 -316.5350 -223.9853 -15.0195 -24.0235 5.6492

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