GENERAL INFO

Title: /vacuum/complexes fznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 F 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: -366.948640611 Eh
Zero-point correction 0.037818 Eh
Thermal correction to Energy 0.042442 Eh
Thermal correction to Enthalpy 0.043387 Eh
Thermal correction to Gibbs Free Energy 0.010789 Eh
Sum of electronic and zero-point Energies -366.910822 Eh
Sum of electronic and thermal Energies -366.906198 Eh
Sum of electronic and thermal Enthalpies -366.905254 Eh
Sum of electronic and thermal Free Energies -366.937852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -3.0939 0.0000 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4092 -33.7175 -24.4092 -0.0028 0.0000 0.0000

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