GENERAL INFO

Title: /vacuum/ligands chch2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3
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: -77.9302674723 Eh
Zero-point correction 0.035642 Eh
Thermal correction to Energy 0.038637 Eh
Thermal correction to Enthalpy 0.039581 Eh
Thermal correction to Gibbs Free Energy 0.013717 Eh
Sum of electronic and zero-point Energies -77.894625 Eh
Sum of electronic and thermal Energies -77.891631 Eh
Sum of electronic and thermal Enthalpies -77.890687 Eh
Sum of electronic and thermal Free Energies -77.916550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 3.1349 0.0000 3.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9862 -25.3667 -20.7014 -3.6669 0.0000 0.0000

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