GENERAL INFO

Title: 44__ethy_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477967
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H14BN
Calculation type: Single point TS
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -545.094251830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0599 -2.3619 0.7476 2.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5907 -83.1058 -82.3100 -12.6909 0.6639 1.4753

JOB |

Energies

Energy Value Units
SCF Done: -545.094251830 Eh
Zero-point correction 0.222487 Eh
Thermal correction to Energy 0.236977 Eh
Thermal correction to Enthalpy 0.237921 Eh
Thermal correction to Gibbs Free Energy 0.181819 Eh
Sum of electronic and zero-point Energies -544.871765 Eh
Sum of electronic and thermal Energies -544.857275 Eh
Sum of electronic and thermal Enthalpies -544.856331 Eh
Sum of electronic and thermal Free Energies -544.912433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0599 -2.3619 0.7476 2.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5907 -83.1058 -82.3100 -12.6909 0.6639 1.4753

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