GENERAL INFO

Title: /vacuum/complexes clincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 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: -1382.63548383 Eh
Zero-point correction 0.003215 Eh
Thermal correction to Energy 0.009278 Eh
Thermal correction to Enthalpy 0.010222 Eh
Thermal correction to Gibbs Free Energy -0.030075 Eh
Sum of electronic and zero-point Energies -1382.632269 Eh
Sum of electronic and thermal Energies -1382.626206 Eh
Sum of electronic and thermal Enthalpies -1382.625262 Eh
Sum of electronic and thermal Free Energies -1382.665559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0032 -0.0032 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7204 -58.7199 -47.6241 0.0000 0.0000 0.0000

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