GENERAL INFO

Title: 662A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492865
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C18H25N6O14P2
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -2765.31987918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1638 -1.6459 5.4878 5.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-734.5701 -358.9788 -282.9386 -1.8422 62.6844 43.9141

JOB |

Energies

Energy Value Units
SCF Done: -2765.31987918 Eh
Zero-point correction 0.487938 Eh
Thermal correction to Energy 0.528115 Eh
Thermal correction to Enthalpy 0.529059 Eh
Thermal correction to Gibbs Free Energy 0.406485 Eh
Sum of electronic and zero-point Energies -2764.831941 Eh
Sum of electronic and thermal Energies -2764.791764 Eh
Sum of electronic and thermal Enthalpies -2764.790820 Eh
Sum of electronic and thermal Free Energies -2764.913394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1638 -1.6459 5.4878 5.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-734.5701 -358.9788 -282.9386 -1.8422 62.6844 43.9141

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