GENERAL INFO

Title: /vacuum/complexes pf3k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 3 P 1 K 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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -669.135372607 Eh
Zero-point correction 0.008755 Eh
Thermal correction to Energy 0.015347 Eh
Thermal correction to Enthalpy 0.016291 Eh
Thermal correction to Gibbs Free Energy -0.024951 Eh
Sum of electronic and zero-point Energies -669.126618 Eh
Sum of electronic and thermal Energies -669.120026 Eh
Sum of electronic and thermal Enthalpies -669.119081 Eh
Sum of electronic and thermal Free Energies -669.160324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 15.4141 15.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5101 -36.5101 10.1724 0.0000 0.0000 0.0000

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