GENERAL INFO

Title: 3_b3lyp_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C9H14Sn
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: -565.908879557 Eh
Zero-point correction 0.197030 Eh
Thermal correction to Energy 0.210203 Eh
Thermal correction to Enthalpy 0.211147 Eh
Thermal correction to Gibbs Free Energy 0.157137 Eh
Sum of electronic and zero-point Energies -565.711850 Eh
Sum of electronic and thermal Energies -565.698677 Eh
Sum of electronic and thermal Enthalpies -565.697732 Eh
Sum of electronic and thermal Free Energies -565.751743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 -0.1988 0.1441 0.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1599 -79.9584 -82.5769 -0.3469 -3.3076 -2.9951

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