GENERAL INFO

Title: 30U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492963
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H23N3O14P2
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: -2485.49143111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3552 7.9127 -2.4183 18.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.0016 -267.9077 -251.6780 88.0127 40.9695 9.7343

JOB |

Energies

Energy Value Units
SCF Done: -2485.49143111 Eh
Zero-point correction 0.435382 Eh
Thermal correction to Energy 0.470036 Eh
Thermal correction to Enthalpy 0.470980 Eh
Thermal correction to Gibbs Free Energy 0.362279 Eh
Sum of electronic and zero-point Energies -2485.056049 Eh
Sum of electronic and thermal Energies -2485.021395 Eh
Sum of electronic and thermal Enthalpies -2485.020451 Eh
Sum of electronic and thermal Free Energies -2485.129152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3552 7.9127 -2.4183 18.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.0016 -267.9077 -251.6780 88.0127 40.9695 9.7343

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