GENERAL INFO

Title: /vacuum/complexes coptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 F 5 O 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: -732.060496547 Eh
Zero-point correction 0.018796 Eh
Thermal correction to Energy 0.028431 Eh
Thermal correction to Enthalpy 0.029375 Eh
Thermal correction to Gibbs Free Energy -0.017167 Eh
Sum of electronic and zero-point Energies -732.041700 Eh
Sum of electronic and thermal Energies -732.032066 Eh
Sum of electronic and thermal Enthalpies -732.031122 Eh
Sum of electronic and thermal Free Energies -732.077664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0456 0.0016 0.0010 5.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5239 -75.1490 -75.1271 -0.0007 0.0025 0.0001

Report data Creative Commons License
This HTML file Creative Commons License