GENERAL INFO

Title: /cluster_A/protonated PROT-TS2_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451286
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H19MgO19P3
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: -4 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2932.51576221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1406.8860 -741.3424 -1561.3699 2228.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103302.5508 -28952.2681 -127210.1943 -54253.5172 -114346.8899 -60199.6675

JOB |

Energies

Energy Value Units
SCF Done: -2932.51576221 Eh
Zero-point correction 0.265511 Eh
Thermal correction to Energy 0.297673 Eh
Thermal correction to Enthalpy 0.298617 Eh
Thermal correction to Gibbs Free Energy 0.201010 Eh
Sum of electronic and zero-point Energies -2932.250252 Eh
Sum of electronic and thermal Energies -2932.218089 Eh
Sum of electronic and thermal Enthalpies -2932.217145 Eh
Sum of electronic and thermal Free Energies -2932.314752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1406.8860 -741.3424 -1561.3699 2228.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103302.5503 -28952.2690 -127210.1938 -54253.5179 -114346.8893 -60199.6683

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