GENERAL INFO

Title: 54__mesityl_dimethylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477575
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C26H32BN
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: -1089.60031766 Eh

Energy Value Units
HF -1089.6003177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3061 1.6311 -0.3862 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1382 -152.3526 -162.5931 0.6497 2.0603 -4.2351

JOB |

Energies

Energy Value Units
SCF Done: -1089.37741005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4601 1.4986 -0.3387 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2923 -149.7500 -159.3275 0.1679 1.9429 -4.3469

JOB |

Energies

Energy Value Units
SCF Done: -1089.37741005 Eh
Zero-point correction 0.520945 Eh
Thermal correction to Energy 0.550032 Eh
Thermal correction to Enthalpy 0.550976 Eh
Thermal correction to Gibbs Free Energy 0.460879 Eh
Sum of electronic and zero-point Energies -1088.856465 Eh
Sum of electronic and thermal Energies -1088.827378 Eh
Sum of electronic and thermal Enthalpies -1088.826434 Eh
Sum of electronic and thermal Free Energies -1088.916531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4601 1.4986 -0.3387 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2922 -149.7500 -159.3275 0.1679 1.9429 -4.3470

JOB |

Energies

Energy Value Units
SCF Done: -1089.60034385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3046 1.6318 -0.3818 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0797 -152.3173 -162.5555 0.6523 2.0660 -4.2322

JOB |

Energies

Energy Value Units
SCF Done: -1089.60034385 Eh
Zero-point correction 0.517377 Eh
Thermal correction to Energy 0.546521 Eh
Thermal correction to Enthalpy 0.547465 Eh
Thermal correction to Gibbs Free Energy 0.457362 Eh
Sum of electronic and zero-point Energies -1089.082967 Eh
Sum of electronic and thermal Energies -1089.053823 Eh
Sum of electronic and thermal Enthalpies -1089.052879 Eh
Sum of electronic and thermal Free Energies -1089.142982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3046 1.6318 -0.3818 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0797 -152.3173 -162.5555 0.6523 2.0660 -4.2322

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