GENERAL INFO

Title: /vacuum/complexes hznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 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: -267.646310039 Eh
Zero-point correction 0.041643 Eh
Thermal correction to Energy 0.045413 Eh
Thermal correction to Enthalpy 0.046357 Eh
Thermal correction to Gibbs Free Energy 0.016654 Eh
Sum of electronic and zero-point Energies -267.604667 Eh
Sum of electronic and thermal Energies -267.600897 Eh
Sum of electronic and thermal Enthalpies -267.599953 Eh
Sum of electronic and thermal Free Energies -267.629656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.4790 0.0000 0.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4308 -27.7384 -21.4306 0.0016 0.0000 0.0000

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