GENERAL INFO

Title: 54__mesityl_dimethylaniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477909
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H34BN
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.78172137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3795 -9.2939 -0.1987 9.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2264 -197.8138 -173.0283 -43.1151 -0.0636 -0.7854

JOB |

Energies

Energy Value Units
SCF Done: -1090.78178241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4046 -9.3198 -0.1384 9.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9143 -197.8929 -173.0900 -43.1744 0.3011 -0.7751

JOB |

Energies

Energy Value Units
SCF Done: -1090.78178241 Eh
Zero-point correction 0.542329 Eh
Thermal correction to Energy 0.570988 Eh
Thermal correction to Enthalpy 0.571932 Eh
Thermal correction to Gibbs Free Energy 0.482419 Eh
Sum of electronic and zero-point Energies -1090.239454 Eh
Sum of electronic and thermal Energies -1090.210794 Eh
Sum of electronic and thermal Enthalpies -1090.209850 Eh
Sum of electronic and thermal Free Energies -1090.299364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4046 -9.3198 -0.1384 9.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9143 -197.8929 -173.0900 -43.1744 0.3011 -0.7751

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