GENERAL INFO

Title: /vacuum/complexes brsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Br 1 Sn 1
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -136.561496753 Eh
Zero-point correction 0.109561 Eh
Thermal correction to Energy 0.119978 Eh
Thermal correction to Enthalpy 0.120922 Eh
Thermal correction to Gibbs Free Energy 0.071225 Eh
Sum of electronic and zero-point Energies -136.451936 Eh
Sum of electronic and thermal Energies -136.441519 Eh
Sum of electronic and thermal Enthalpies -136.440574 Eh
Sum of electronic and thermal Free Energies -136.490271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4089 -0.0006 0.0001 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1763 -52.3386 -52.3367 -0.0002 -0.0009 -0.0006

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