GENERAL INFO

Title: /vacuum/complexes heznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 He 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: -269.662518643 Eh
Zero-point correction 0.036003 Eh
Thermal correction to Energy 0.041781 Eh
Thermal correction to Enthalpy 0.042726 Eh
Thermal correction to Gibbs Free Energy 0.005696 Eh
Sum of electronic and zero-point Energies -269.626515 Eh
Sum of electronic and thermal Energies -269.620737 Eh
Sum of electronic and thermal Enthalpies -269.619793 Eh
Sum of electronic and thermal Free Energies -269.656823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0890 0.0000 0.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8172 -10.7165 -17.8171 -0.0052 0.0000 0.0000

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