GENERAL INFO

Title: /vacuum/ligands ch3-b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -39.8407462168 Eh
Zero-point correction 0.028794 Eh
Thermal correction to Energy 0.031719 Eh
Thermal correction to Enthalpy 0.032663 Eh
Thermal correction to Gibbs Free Energy 0.009649 Eh
Sum of electronic and zero-point Energies -39.811952 Eh
Sum of electronic and thermal Energies -39.809027 Eh
Sum of electronic and thermal Enthalpies -39.808083 Eh
Sum of electronic and thermal Free Energies -39.831097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 1.8157 1.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2013 -13.2014 -21.5817 0.0000 0.0000 -0.0006

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