GENERAL INFO

Title: 309U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492989
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: -2485.50230669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1240 5.5502 -5.8922 20.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-462.8852 -260.6389 -248.2140 83.3354 37.3206 15.0937

JOB |

Energies

Energy Value Units
SCF Done: -2485.50230669 Eh
Zero-point correction 0.434892 Eh
Thermal correction to Energy 0.469762 Eh
Thermal correction to Enthalpy 0.470706 Eh
Thermal correction to Gibbs Free Energy 0.361220 Eh
Sum of electronic and zero-point Energies -2485.067415 Eh
Sum of electronic and thermal Energies -2485.032545 Eh
Sum of electronic and thermal Enthalpies -2485.031600 Eh
Sum of electronic and thermal Free Energies -2485.141087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1240 5.5502 -5.8922 20.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-462.8852 -260.6389 -248.2140 83.3354 37.3206 15.0937

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