GENERAL INFO

Title: /vacuum/complexes fenilclznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Cl 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -958.311322831 Eh
Zero-point correction 0.115900 Eh
Thermal correction to Energy 0.125874 Eh
Thermal correction to Enthalpy 0.126818 Eh
Thermal correction to Gibbs Free Energy 0.076947 Eh
Sum of electronic and zero-point Energies -958.195423 Eh
Sum of electronic and thermal Energies -958.185449 Eh
Sum of electronic and thermal Enthalpies -958.184505 Eh
Sum of electronic and thermal Free Energies -958.234375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 2.1957 0.0000 2.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7402 -78.0270 -71.2887 0.0421 0.0000 0.0000

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