GENERAL INFO

Title: /vacuum/complexes h2osnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 11 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: -199.326901859 Eh
Zero-point correction 0.132848 Eh
Thermal correction to Energy 0.144812 Eh
Thermal correction to Enthalpy 0.145757 Eh
Thermal correction to Gibbs Free Energy 0.093201 Eh
Sum of electronic and zero-point Energies -199.194054 Eh
Sum of electronic and thermal Energies -199.182090 Eh
Sum of electronic and thermal Enthalpies -199.181145 Eh
Sum of electronic and thermal Free Energies -199.233701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8304 -0.0034 3.2306 3.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7923 -36.9574 -21.5398 -0.0034 2.8896 -0.0106

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