GENERAL INFO

Title: /vacuum/complexes ofenocuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 7 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: -467.303129124 Eh
Zero-point correction 0.106198 Eh
Thermal correction to Energy 0.114823 Eh
Thermal correction to Enthalpy 0.115767 Eh
Thermal correction to Gibbs Free Energy 0.069574 Eh
Sum of electronic and zero-point Energies -467.196932 Eh
Sum of electronic and thermal Energies -467.188307 Eh
Sum of electronic and thermal Enthalpies -467.187362 Eh
Sum of electronic and thermal Free Energies -467.233555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2665 0.0016 0.0000 5.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9747 -44.3712 -53.5355 0.0032 0.0001 0.0000

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