GENERAL INFO

Title: /vacuum/complexes chch2znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -345.049713969 Eh
Zero-point correction 0.076918 Eh
Thermal correction to Energy 0.083552 Eh
Thermal correction to Enthalpy 0.084496 Eh
Thermal correction to Gibbs Free Energy 0.045115 Eh
Sum of electronic and zero-point Energies -344.972796 Eh
Sum of electronic and thermal Energies -344.966162 Eh
Sum of electronic and thermal Enthalpies -344.965218 Eh
Sum of electronic and thermal Free Energies -345.004599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -0.0840 0.0001 0.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3777 -32.2743 -35.4752 0.8395 0.0022 -0.0003

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