GENERAL INFO

Title: /vacuum/complexes fcuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cu 1 F 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: -337.209940065 Eh
Zero-point correction 0.035898 Eh
Thermal correction to Energy 0.040678 Eh
Thermal correction to Enthalpy 0.041623 Eh
Thermal correction to Gibbs Free Energy 0.008843 Eh
Sum of electronic and zero-point Energies -337.174042 Eh
Sum of electronic and thermal Energies -337.169262 Eh
Sum of electronic and thermal Enthalpies -337.168318 Eh
Sum of electronic and thermal Free Energies -337.201097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9292 0.0000 -0.0013 1.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0753 -29.9107 -29.9108 0.0000 -0.0026 0.0000

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