GENERAL INFO

Title: /vacuum/complexes fenilomeincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Cl 2 In 1 O 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: -1268.58922776 Eh
Zero-point correction 0.125568 Eh
Thermal correction to Energy 0.137889 Eh
Thermal correction to Enthalpy 0.138833 Eh
Thermal correction to Gibbs Free Energy 0.083297 Eh
Sum of electronic and zero-point Energies -1268.463660 Eh
Sum of electronic and thermal Energies -1268.451339 Eh
Sum of electronic and thermal Enthalpies -1268.450395 Eh
Sum of electronic and thermal Free Energies -1268.505931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5289 0.9437 0.0004 5.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4994 -90.8859 -85.7168 7.2956 0.0095 0.0004

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