GENERAL INFO

Title: 521U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492958
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H20N2O14P2
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: -2390.83739290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5052 -6.7640 2.4101 16.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6116 -284.4010 -225.2194 13.0894 24.1760 0.5235

JOB |

Energies

Energy Value Units
SCF Done: -2390.83739290 Eh
Zero-point correction 0.386617 Eh
Thermal correction to Energy 0.418643 Eh
Thermal correction to Enthalpy 0.419587 Eh
Thermal correction to Gibbs Free Energy 0.320284 Eh
Sum of electronic and zero-point Energies -2390.450776 Eh
Sum of electronic and thermal Energies -2390.418750 Eh
Sum of electronic and thermal Enthalpies -2390.417806 Eh
Sum of electronic and thermal Free Energies -2390.517109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5052 -6.7640 2.4101 16.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6116 -284.4010 -225.2194 13.0894 24.1760 0.5235

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