GENERAL INFO

Title: /vacuum/complexes clgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1843.18970599 Eh
Zero-point correction 0.004482 Eh
Thermal correction to Energy 0.012262 Eh
Thermal correction to Enthalpy 0.013206 Eh
Thermal correction to Gibbs Free Energy -0.030479 Eh
Sum of electronic and zero-point Energies -1843.185224 Eh
Sum of electronic and thermal Energies -1843.177444 Eh
Sum of electronic and thermal Enthalpies -1843.176500 Eh
Sum of electronic and thermal Free Energies -1843.220185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0006 -0.0003 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8393 -77.8340 -77.8331 -0.0009 0.0005 -0.0002

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