GENERAL INFO

Title: /vacuum/complexes h2cuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 5 Cu 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: -238.434963919 Eh
Zero-point correction 0.048970 Eh
Thermal correction to Energy 0.054219 Eh
Thermal correction to Enthalpy 0.055163 Eh
Thermal correction to Gibbs Free Energy 0.022011 Eh
Sum of electronic and zero-point Energies -238.385994 Eh
Sum of electronic and thermal Energies -238.380745 Eh
Sum of electronic and thermal Enthalpies -238.379801 Eh
Sum of electronic and thermal Free Energies -238.412952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1076 0.0044 -0.0010 3.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7068 -22.7804 -23.1423 0.0047 -0.0012 0.0004

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