GENERAL INFO

Title: mechanism2_INT6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305368
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C25H37N6O10P
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2394.77296460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0494 8.8170 -9.5232 14.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3951 -223.3663 -314.5095 -21.0503 -18.3760 40.4153

JOB |

Energies

Energy Value Units
SCF Done: -2394.77296460 Eh
Zero-point correction 0.651482 Eh
Thermal correction to Energy 0.693122 Eh
Thermal correction to Enthalpy 0.694066 Eh
Thermal correction to Gibbs Free Energy 0.574217 Eh
Sum of electronic and zero-point Energies -2394.121482 Eh
Sum of electronic and thermal Energies -2394.079843 Eh
Sum of electronic and thermal Enthalpies -2394.078898 Eh
Sum of electronic and thermal Free Energies -2394.198748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0494 8.8170 -9.5232 14.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3951 -223.3663 -314.5094 -21.0503 -18.3760 40.4153

Report data Creative Commons License
This HTML file Creative Commons License