GENERAL INFO

Title: /vacuum/complexes ohsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 10 O 1 Sn 1
Calculation type: Single point TS
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: -198.970885576 Eh
Zero-point correction 0.120779 Eh
Thermal correction to Energy 0.131584 Eh
Thermal correction to Enthalpy 0.132529 Eh
Thermal correction to Gibbs Free Energy 0.083106 Eh
Sum of electronic and zero-point Energies -198.850106 Eh
Sum of electronic and thermal Energies -198.839301 Eh
Sum of electronic and thermal Enthalpies -198.838357 Eh
Sum of electronic and thermal Free Energies -198.887779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5421 0.0006 -1.9298 2.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3241 -44.3767 -45.7573 0.0010 -4.8635 0.0011

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