GENERAL INFO

Title: /vacuum/complexes osnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -198.369391920 Eh
Zero-point correction 0.107927 Eh
Thermal correction to Energy 0.117972 Eh
Thermal correction to Enthalpy 0.118917 Eh
Thermal correction to Gibbs Free Energy 0.071988 Eh
Sum of electronic and zero-point Energies -198.261465 Eh
Sum of electronic and thermal Energies -198.251420 Eh
Sum of electronic and thermal Enthalpies -198.250475 Eh
Sum of electronic and thermal Free Energies -198.297404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0121 -5.5910 5.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9161 -53.9123 -69.1078 0.0007 0.0108 0.0337

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