GENERAL INFO

Title: Me3SnBr_b3lyp_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C3H9BrSn
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: -2908.41361698 Eh
Zero-point correction 0.108694 Eh
Thermal correction to Energy 0.118532 Eh
Thermal correction to Enthalpy 0.119476 Eh
Thermal correction to Gibbs Free Energy 0.072270 Eh
Sum of electronic and zero-point Energies -2908.304923 Eh
Sum of electronic and thermal Energies -2908.295085 Eh
Sum of electronic and thermal Enthalpies -2908.294141 Eh
Sum of electronic and thermal Free Energies -2908.341347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4473 2.1110 -0.9116 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6774 -64.3533 -68.5343 -4.8324 -6.5942 5.5362

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