GENERAL INFO

Title: /vacuum/complexes fenilk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 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: -259.942832779 Eh
Zero-point correction 0.087587 Eh
Thermal correction to Energy 0.094137 Eh
Thermal correction to Enthalpy 0.095081 Eh
Thermal correction to Gibbs Free Energy 0.055787 Eh
Sum of electronic and zero-point Energies -259.855246 Eh
Sum of electronic and thermal Energies -259.848696 Eh
Sum of electronic and thermal Enthalpies -259.847752 Eh
Sum of electronic and thermal Free Energies -259.887046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 9.8853 9.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2832 -47.8044 -18.7974 0.0000 0.0000 0.0000

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