GENERAL INFO

Title: /vacuum/complexes ohznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -342.906725648 Eh
Zero-point correction 0.047937 Eh
Thermal correction to Energy 0.052680 Eh
Thermal correction to Enthalpy 0.053624 Eh
Thermal correction to Gibbs Free Energy 0.020819 Eh
Sum of electronic and zero-point Energies -342.858788 Eh
Sum of electronic and thermal Energies -342.854046 Eh
Sum of electronic and thermal Enthalpies -342.853102 Eh
Sum of electronic and thermal Free Energies -342.885907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4770 1.4994 0.0000 2.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3816 -25.1875 -26.8466 -4.1583 0.0005 -0.0004

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