GENERAL INFO

Title: /vacuum/complexes ofenozncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 3 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: -1838.04678960 Eh
Zero-point correction 0.073872 Eh
Thermal correction to Energy 0.085735 Eh
Thermal correction to Enthalpy 0.086679 Eh
Thermal correction to Gibbs Free Energy 0.031117 Eh
Sum of electronic and zero-point Energies -1837.972918 Eh
Sum of electronic and thermal Energies -1837.961055 Eh
Sum of electronic and thermal Enthalpies -1837.960111 Eh
Sum of electronic and thermal Free Energies -1838.015672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5467 0.0002 -0.1735 6.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8143 -100.0938 -107.2031 -0.0048 0.8947 0.0043

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