GENERAL INFO

Title: /vacuum/complexes brptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 1 F 5 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -632.110281832 Eh
Zero-point correction 0.010451 Eh
Thermal correction to Energy 0.020022 Eh
Thermal correction to Enthalpy 0.020966 Eh
Thermal correction to Gibbs Free Energy -0.026156 Eh
Sum of electronic and zero-point Energies -632.099831 Eh
Sum of electronic and thermal Energies -632.090260 Eh
Sum of electronic and thermal Enthalpies -632.089316 Eh
Sum of electronic and thermal Free Energies -632.136438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1529 -0.0002 -0.0001 2.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4524 -87.7232 -87.7222 -0.0008 -0.0006 0.0000

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