GENERAL INFO

Title: TS8-9_b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C34H45SbF6AuINP
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2992.94797796 Eh
Zero-point correction 0.734909 Eh
Thermal correction to Energy 0.778137 Eh
Thermal correction to Enthalpy 0.779081 Eh
Thermal correction to Gibbs Free Energy 0.659306 Eh
Sum of electronic and zero-point Energies -2992.213069 Eh
Sum of electronic and thermal Energies -2992.169841 Eh
Sum of electronic and thermal Enthalpies -2992.168897 Eh
Sum of electronic and thermal Free Energies -2992.288671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9608 -1.8181 1.5794 17.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.2774 -322.7210 -304.9214 10.6615 -2.8952 4.7548

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