GENERAL INFO

Title: /vacuum/complexes hecuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cu 1 He 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -240.158261904 Eh
Zero-point correction 0.035360 Eh
Thermal correction to Energy 0.041120 Eh
Thermal correction to Enthalpy 0.042065 Eh
Thermal correction to Gibbs Free Energy 0.005795 Eh
Sum of electronic and zero-point Energies -240.122902 Eh
Sum of electronic and thermal Energies -240.117141 Eh
Sum of electronic and thermal Enthalpies -240.116197 Eh
Sum of electronic and thermal Free Energies -240.152467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0017 1.7001 1.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1660 -22.1661 -20.4872 0.0000 0.0000 -0.0014

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