GENERAL INFO

Title: /vacuum/complexes fenilno2ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 F 5 N 1 O 2 Pt 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1054.91096817 Eh
Zero-point correction 0.102189 Eh
Thermal correction to Energy 0.117627 Eh
Thermal correction to Enthalpy 0.118571 Eh
Thermal correction to Gibbs Free Energy 0.057749 Eh
Sum of electronic and zero-point Energies -1054.808779 Eh
Sum of electronic and thermal Energies -1054.793342 Eh
Sum of electronic and thermal Enthalpies -1054.792397 Eh
Sum of electronic and thermal Free Energies -1054.853219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4739 0.0007 0.0001 4.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2980 -122.3239 -123.3650 -0.0014 0.0011 -0.0009

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