GENERAL INFO

Title: TS_CD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304912
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C112H95F14N3O8P2S2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -7963.58936446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2513 8.3237 0.7970 8.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-795.7709 -734.2475 -855.8277 -4.4254 19.9184 22.9037

JOB |

Energies

Energy Value Units
SCF Done: -7963.58936446 Eh
Zero-point correction 1.832042 Eh
Thermal correction to Energy 1.957969 Eh
Thermal correction to Enthalpy 1.958913 Eh
Thermal correction to Gibbs Free Energy 1.668436 Eh
Sum of electronic and zero-point Energies -7961.757323 Eh
Sum of electronic and thermal Energies -7961.631396 Eh
Sum of electronic and thermal Enthalpies -7961.630452 Eh
Sum of electronic and thermal Free Energies -7961.920929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2513 8.3237 0.7969 8.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-795.7710 -734.2475 -855.8277 -4.4255 19.9184 22.9037

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