GENERAL INFO

Title: 54__mesityl_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477687
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H33BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
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: -1090.03357477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0714 18.2460 -1.4213 20.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4451 -68.4737 -140.4833 29.1520 -4.2542 -15.2959

JOB |

Energies

Energy Value Units
SCF Done: -1090.03357477 Eh
Zero-point correction 0.535618 Eh
Thermal correction to Energy 0.563671 Eh
Thermal correction to Enthalpy 0.564615 Eh
Thermal correction to Gibbs Free Energy 0.479011 Eh
Sum of electronic and zero-point Energies -1089.497957 Eh
Sum of electronic and thermal Energies -1089.469904 Eh
Sum of electronic and thermal Enthalpies -1089.468959 Eh
Sum of electronic and thermal Free Energies -1089.554564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0714 18.2460 -1.4213 20.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4451 -68.4737 -140.4833 29.1520 -4.2542 -15.2959

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