GENERAL INFO

Title: /vacuum/complexes sime3znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 N 1 Si 1 Zn 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: -692.791133885 Eh
Zero-point correction 0.150917 Eh
Thermal correction to Energy 0.163208 Eh
Thermal correction to Enthalpy 0.164152 Eh
Thermal correction to Gibbs Free Energy 0.111057 Eh
Sum of electronic and zero-point Energies -692.640217 Eh
Sum of electronic and thermal Energies -692.627926 Eh
Sum of electronic and thermal Enthalpies -692.626982 Eh
Sum of electronic and thermal Free Energies -692.680077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0706 0.0000 0.0000 7.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6545 -48.5093 -48.5088 0.0021 0.0014 0.0009

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