GENERAL INFO

Title: /vacuum/complexes coznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 O 1 Zn 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -380.105169627 Eh
Zero-point correction 0.043102 Eh
Thermal correction to Energy 0.049390 Eh
Thermal correction to Enthalpy 0.050334 Eh
Thermal correction to Gibbs Free Energy 0.013054 Eh
Sum of electronic and zero-point Energies -380.062067 Eh
Sum of electronic and thermal Energies -380.055780 Eh
Sum of electronic and thermal Enthalpies -380.054836 Eh
Sum of electronic and thermal Free Energies -380.092116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -1.1046 0.0000 1.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8842 -16.8731 -26.8845 0.0122 0.0000 0.0000

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