GENERAL INFO

Title: /vacuum/complexes fenilno2ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 5 N 1 O 2 Zr 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: -2784.66891498 Eh
Zero-point correction 0.097007 Eh
Thermal correction to Energy 0.115248 Eh
Thermal correction to Enthalpy 0.116193 Eh
Thermal correction to Gibbs Free Energy 0.046738 Eh
Sum of electronic and zero-point Energies -2784.571908 Eh
Sum of electronic and thermal Energies -2784.553667 Eh
Sum of electronic and thermal Enthalpies -2784.552722 Eh
Sum of electronic and thermal Free Energies -2784.622177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5147 0.0005 0.0005 3.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6621 -175.2024 -176.0734 0.0024 0.0013 -0.0010

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