GENERAL INFO

Title: /vacuum/metal_frag gacl3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Ga 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: -1382.80931316 Eh
Zero-point correction 0.003605 Eh
Thermal correction to Energy 0.009420 Eh
Thermal correction to Enthalpy 0.010365 Eh
Thermal correction to Gibbs Free Energy -0.028541 Eh
Sum of electronic and zero-point Energies -1382.805708 Eh
Sum of electronic and thermal Energies -1382.799893 Eh
Sum of electronic and thermal Enthalpies -1382.798949 Eh
Sum of electronic and thermal Free Energies -1382.837854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 -0.0042 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8913 -53.8915 -46.2062 0.0000 0.0000 0.0000

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