GENERAL INFO

Title: /vacuum/complexes heptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 5 He 1 Pt 1
Calculation type: Single point Structure
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: -621.588293642 Eh
Zero-point correction 0.010065 Eh
Thermal correction to Energy 0.020276 Eh
Thermal correction to Enthalpy 0.021220 Eh
Thermal correction to Gibbs Free Energy -0.027648 Eh
Sum of electronic and zero-point Energies -621.578228 Eh
Sum of electronic and thermal Energies -621.568017 Eh
Sum of electronic and thermal Enthalpies -621.567073 Eh
Sum of electronic and thermal Free Energies -621.615941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0043 -1.8436 1.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2690 -66.2691 -52.3978 0.0001 0.0230 -0.0050

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