GENERAL INFO

Title: 9_b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97623
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: -2992.97517188 Eh
Zero-point correction 0.738482 Eh
Thermal correction to Energy 0.781447 Eh
Thermal correction to Enthalpy 0.782391 Eh
Thermal correction to Gibbs Free Energy 0.665202 Eh
Sum of electronic and zero-point Energies -2992.236690 Eh
Sum of electronic and thermal Energies -2992.193725 Eh
Sum of electronic and thermal Enthalpies -2992.192781 Eh
Sum of electronic and thermal Free Energies -2992.309970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.5876 2.0541 4.1835 20.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.4439 -334.3269 -298.8518 9.1037 2.4573 1.4530

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