GENERAL INFO

Title: /vacuum/complexes h2ocuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 5 Cu 1 O 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: -313.702847605 Eh
Zero-point correction 0.059389 Eh
Thermal correction to Energy 0.064840 Eh
Thermal correction to Enthalpy 0.065784 Eh
Thermal correction to Gibbs Free Energy 0.031499 Eh
Sum of electronic and zero-point Energies -313.643459 Eh
Sum of electronic and thermal Energies -313.638008 Eh
Sum of electronic and thermal Enthalpies -313.637064 Eh
Sum of electronic and thermal Free Energies -313.671349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2262 0.0004 1.2984 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2041 -25.8500 -28.6391 -0.0022 3.9722 0.0004

Report data Creative Commons License
This HTML file Creative Commons License