GENERAL INFO

Title: /vacuum/ligands cchb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.7241292678 Eh
Zero-point correction 0.014442 Eh
Thermal correction to Energy 0.017194 Eh
Thermal correction to Enthalpy 0.018139 Eh
Thermal correction to Gibbs Free Energy -0.004980 Eh
Sum of electronic and zero-point Energies -76.709687 Eh
Sum of electronic and thermal Energies -76.706935 Eh
Sum of electronic and thermal Enthalpies -76.705991 Eh
Sum of electronic and thermal Free Energies -76.729109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.4463 3.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5476 -18.5476 -20.4029 0.0000 0.0000 0.0000

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