GENERAL INFO

Title: /vacuum/complexes fenilclk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 1 K 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -719.542364105 Eh
Zero-point correction 0.078137 Eh
Thermal correction to Energy 0.085866 Eh
Thermal correction to Enthalpy 0.086810 Eh
Thermal correction to Gibbs Free Energy 0.044003 Eh
Sum of electronic and zero-point Energies -719.464227 Eh
Sum of electronic and thermal Energies -719.456498 Eh
Sum of electronic and thermal Enthalpies -719.455554 Eh
Sum of electronic and thermal Free Energies -719.498361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 12.6249 12.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4562 -58.0013 -19.4328 0.0000 0.0000 0.0000

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