GENERAL INFO

Title: /vacuum/complexes cchaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Cl 3 Au 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1593.27911069 Eh
Zero-point correction 0.021661 Eh
Thermal correction to Energy 0.030510 Eh
Thermal correction to Enthalpy 0.031454 Eh
Thermal correction to Gibbs Free Energy -0.014765 Eh
Sum of electronic and zero-point Energies -1593.257449 Eh
Sum of electronic and thermal Energies -1593.248601 Eh
Sum of electronic and thermal Enthalpies -1593.247657 Eh
Sum of electronic and thermal Free Energies -1593.293875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2999 0.0034 0.0023 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6686 -96.2045 -78.8088 0.0063 0.0088 0.0000

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