GENERAL INFO

Title: /vacuum/complexes fenilincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 Cl 2 In 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1154.05746447 Eh
Zero-point correction 0.092728 Eh
Thermal correction to Energy 0.102509 Eh
Thermal correction to Enthalpy 0.103453 Eh
Thermal correction to Gibbs Free Energy 0.053847 Eh
Sum of electronic and zero-point Energies -1153.964737 Eh
Sum of electronic and thermal Energies -1153.954956 Eh
Sum of electronic and thermal Enthalpies -1153.954011 Eh
Sum of electronic and thermal Free Energies -1154.003617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3788 -0.0016 -0.0005 4.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3169 -78.6839 -74.1411 -0.0008 -0.0012 -0.0056

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