GENERAL INFO

Title: 60A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492864
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H25N5O11P2
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: -2446.67370839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.2661 -3.1710 -5.9864 34.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.8203 -307.4306 -241.9499 -1.2934 25.3699 -7.4450

JOB |

Energies

Energy Value Units
SCF Done: -2446.67370839 Eh
Zero-point correction 0.463519 Eh
Thermal correction to Energy 0.499769 Eh
Thermal correction to Enthalpy 0.500713 Eh
Thermal correction to Gibbs Free Energy 0.386245 Eh
Sum of electronic and zero-point Energies -2446.210190 Eh
Sum of electronic and thermal Energies -2446.173940 Eh
Sum of electronic and thermal Enthalpies -2446.172995 Eh
Sum of electronic and thermal Free Energies -2446.287464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.2661 -3.1710 -5.9864 34.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.8203 -307.4306 -241.9499 -1.2934 25.3699 -7.4450

Report data Creative Commons License
This HTML file Creative Commons License