GENERAL INFO

Title: /vacuum/metal_frag incl2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: 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: 1 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -922.057051273 Eh
Zero-point correction 0.002311 Eh
Thermal correction to Energy 0.006783 Eh
Thermal correction to Enthalpy 0.007727 Eh
Thermal correction to Gibbs Free Energy -0.024623 Eh
Sum of electronic and zero-point Energies -922.054740 Eh
Sum of electronic and thermal Energies -922.050268 Eh
Sum of electronic and thermal Enthalpies -922.049324 Eh
Sum of electronic and thermal Free Energies -922.081674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4188 -31.4188 -31.8353 0.0000 0.0000 0.0000

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