GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305351
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C25H37N6O10P
Calculation type: Geometry optimization TS
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: -2394.75545771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4151 9.4016 -9.3162 13.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8132 -222.2316 -327.1886 -30.8386 1.5185 33.1223

JOB |

Energies

Energy Value Units
SCF Done: -2394.75545771 Eh
Zero-point correction 0.649891 Eh
Thermal correction to Energy 0.691372 Eh
Thermal correction to Enthalpy 0.692316 Eh
Thermal correction to Gibbs Free Energy 0.574147 Eh
Sum of electronic and zero-point Energies -2394.105567 Eh
Sum of electronic and thermal Energies -2394.064085 Eh
Sum of electronic and thermal Enthalpies -2394.063141 Eh
Sum of electronic and thermal Free Energies -2394.181311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4151 9.4016 -9.3162 13.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8132 -222.2316 -327.1886 -30.8386 1.5185 33.1223

Report data Creative Commons License
This HTML file Creative Commons License