GENERAL INFO

Title: ts2-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H11N2O
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -495.705250498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4134 6.2388 0.4703 6.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0898 -48.0330 -56.6194 2.1867 -7.9525 -0.3142

JOB |

Energies

Energy Value Units
SCF Done: -495.705250498 Eh
Zero-point correction 0.180233 Eh
Thermal correction to Energy 0.191680 Eh
Thermal correction to Enthalpy 0.192624 Eh
Thermal correction to Gibbs Free Energy 0.143043 Eh
Sum of electronic and zero-point Energies -495.525017 Eh
Sum of electronic and thermal Energies -495.513570 Eh
Sum of electronic and thermal Enthalpies -495.512626 Eh
Sum of electronic and thermal Free Energies -495.562207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4134 6.2388 0.4703 6.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0898 -48.0330 -56.6194 2.1867 -7.9525 -0.3142

Report data Creative Commons License
This HTML file Creative Commons License