GENERAL INFO

Title: /vacuum/complexes pme3ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 F 5 P 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: -1079.88687173 Eh
Zero-point correction 0.125473 Eh
Thermal correction to Energy 0.140931 Eh
Thermal correction to Enthalpy 0.141876 Eh
Thermal correction to Gibbs Free Energy 0.081822 Eh
Sum of electronic and zero-point Energies -1079.761399 Eh
Sum of electronic and thermal Energies -1079.745940 Eh
Sum of electronic and thermal Enthalpies -1079.744996 Eh
Sum of electronic and thermal Free Energies -1079.805050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6302 0.1802 -0.0394 11.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3917 -97.9300 -97.9498 -0.4843 0.1088 -0.0001

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