GENERAL INFO

Title: 7_b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C28H40SbF6AuNP
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: -2463.40745155 Eh
Zero-point correction 0.644599 Eh
Thermal correction to Energy 0.680722 Eh
Thermal correction to Enthalpy 0.681666 Eh
Thermal correction to Gibbs Free Energy 0.578886 Eh
Sum of electronic and zero-point Energies -2462.762853 Eh
Sum of electronic and thermal Energies -2462.726729 Eh
Sum of electronic and thermal Enthalpies -2462.725785 Eh
Sum of electronic and thermal Free Energies -2462.828565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3293 1.0842 3.6788 16.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.3655 -263.7353 -256.7075 4.0814 8.5856 -1.6950

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