GENERAL INFO

Title: /vacuum/complexes fenilclznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 7 Cl 1 N 1 Zn 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -974.736780744 Eh
Zero-point correction 0.119983 Eh
Thermal correction to Energy 0.130024 Eh
Thermal correction to Enthalpy 0.130968 Eh
Thermal correction to Gibbs Free Energy 0.081867 Eh
Sum of electronic and zero-point Energies -974.616797 Eh
Sum of electronic and thermal Energies -974.606757 Eh
Sum of electronic and thermal Enthalpies -974.605812 Eh
Sum of electronic and thermal Free Energies -974.654914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 15.3273 0.0000 15.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4005 5.0709 -66.5249 -0.2089 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License