GENERAL INFO

Title: 54__mesityl_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478021
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H34BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.53608064 Eh
Zero-point correction 0.537097 Eh
Thermal correction to Energy 0.564505 Eh
Thermal correction to Enthalpy 0.565449 Eh
Thermal correction to Gibbs Free Energy 0.480687 Eh
Sum of electronic and zero-point Energies -1089.998983 Eh
Sum of electronic and thermal Energies -1089.971576 Eh
Sum of electronic and thermal Enthalpies -1089.970631 Eh
Sum of electronic and thermal Free Energies -1090.055393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9377 -2.0410 0.4041 2.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9732 -167.7945 -162.6817 -9.6320 0.7095 0.9615

JOB |

Energies

Energy Value Units
SCF Done: -1090.75928963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9580 -1.7770 0.3688 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3196 -169.9693 -165.6665 -8.3639 0.7608 0.9681

JOB |

Energies

Energy Value Units
SCF Done: -1090.75928963 Eh
Zero-point correction 0.533152 Eh
Thermal correction to Energy 0.562539 Eh
Thermal correction to Enthalpy 0.563483 Eh
Thermal correction to Gibbs Free Energy 0.472300 Eh
Sum of electronic and zero-point Energies -1090.226138 Eh
Sum of electronic and thermal Energies -1090.196751 Eh
Sum of electronic and thermal Enthalpies -1090.195807 Eh
Sum of electronic and thermal Free Energies -1090.286989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9580 -1.7770 0.3688 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3196 -169.9693 -165.6665 -8.3639 0.7608 0.9681

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