GENERAL INFO

Title: /vacuum/complexes fenilclincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 3 In 1
Calculation type: Single point Structure
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: -1613.65181130 Eh
Zero-point correction 0.083299 Eh
Thermal correction to Energy 0.094249 Eh
Thermal correction to Enthalpy 0.095193 Eh
Thermal correction to Gibbs Free Energy 0.042281 Eh
Sum of electronic and zero-point Energies -1613.568512 Eh
Sum of electronic and thermal Energies -1613.557562 Eh
Sum of electronic and thermal Enthalpies -1613.556618 Eh
Sum of electronic and thermal Free Energies -1613.609530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4199 -0.0063 -0.0003 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5108 -89.0633 -85.5728 -0.0060 -0.0007 0.0031

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