GENERAL INFO

Title: /vacuum/complexes isnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 I 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: -134.596948470 Eh
Zero-point correction 0.109427 Eh
Thermal correction to Energy 0.119930 Eh
Thermal correction to Enthalpy 0.120875 Eh
Thermal correction to Gibbs Free Energy 0.070294 Eh
Sum of electronic and zero-point Energies -134.487522 Eh
Sum of electronic and thermal Energies -134.477018 Eh
Sum of electronic and thermal Enthalpies -134.476074 Eh
Sum of electronic and thermal Free Energies -134.526655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2727 0.0020 -0.0005 4.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6990 -58.3167 -58.3217 0.0042 -0.0004 -0.0019

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