GENERAL INFO

Title: /vacuum/complexes iznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 I 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: -278.541919426 Eh
Zero-point correction 0.036415 Eh
Thermal correction to Energy 0.041645 Eh
Thermal correction to Enthalpy 0.042589 Eh
Thermal correction to Gibbs Free Energy 0.006121 Eh
Sum of electronic and zero-point Energies -278.505505 Eh
Sum of electronic and thermal Energies -278.500274 Eh
Sum of electronic and thermal Enthalpies -278.499330 Eh
Sum of electronic and thermal Free Energies -278.535799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5056 0.0000 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6733 -42.0212 -41.6733 -0.0002 0.0000 0.0000

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