GENERAL INFO

Title: /vacuum/complexes clsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 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: -583.375442834 Eh
Zero-point correction 0.109853 Eh
Thermal correction to Energy 0.120081 Eh
Thermal correction to Enthalpy 0.121025 Eh
Thermal correction to Gibbs Free Energy 0.072588 Eh
Sum of electronic and zero-point Energies -583.265590 Eh
Sum of electronic and thermal Energies -583.255362 Eh
Sum of electronic and thermal Enthalpies -583.254418 Eh
Sum of electronic and thermal Free Energies -583.302855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0556 0.0001 -0.0001 4.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9080 -49.7112 -49.7118 -0.0012 -0.0007 0.0007

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