GENERAL INFO

Title: /vacuum/complexes ofenoznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -496.843852509 Eh
Zero-point correction 0.106711 Eh
Thermal correction to Energy 0.115353 Eh
Thermal correction to Enthalpy 0.116297 Eh
Thermal correction to Gibbs Free Energy 0.069211 Eh
Sum of electronic and zero-point Energies -496.737142 Eh
Sum of electronic and thermal Energies -496.728499 Eh
Sum of electronic and thermal Enthalpies -496.727555 Eh
Sum of electronic and thermal Free Energies -496.774642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 0.0003 -0.0004 0.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9660 -37.8571 -48.7183 -0.0007 0.0027 0.0007

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