GENERAL INFO

Title: /vacuum/complexes omesnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 O 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: -238.273759815 Eh
Zero-point correction 0.149445 Eh
Thermal correction to Energy 0.161775 Eh
Thermal correction to Enthalpy 0.162720 Eh
Thermal correction to Gibbs Free Energy 0.108559 Eh
Sum of electronic and zero-point Energies -238.124315 Eh
Sum of electronic and thermal Energies -238.111984 Eh
Sum of electronic and thermal Enthalpies -238.111040 Eh
Sum of electronic and thermal Free Energies -238.165201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3561 0.0036 -1.7515 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7600 -50.6786 -53.1266 0.0046 -2.2220 0.0051

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