GENERAL INFO

Title: /vacuum/complexes hcuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 Cu 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -237.891257244 Eh
Zero-point correction 0.039364 Eh
Thermal correction to Energy 0.043285 Eh
Thermal correction to Enthalpy 0.044229 Eh
Thermal correction to Gibbs Free Energy 0.014291 Eh
Sum of electronic and zero-point Energies -237.851894 Eh
Sum of electronic and thermal Energies -237.847972 Eh
Sum of electronic and thermal Enthalpies -237.847028 Eh
Sum of electronic and thermal Free Energies -237.876966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.6742 0.0000 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7007 -43.6020 -27.7010 -0.0006 0.0000 0.0000

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