GENERAL INFO

Title: 55__cyclo_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477964
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H22BN
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: -588.052651451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 -1.5925 0.8212 1.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4928 -94.3131 -93.6387 -8.6596 6.2893 -1.2250

JOB |

Energies

Energy Value Units
SCF Done: -588.051049434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0785 -3.1305 1.4301 3.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2145 -99.7807 -94.8559 -15.8710 9.3106 -0.1387

JOB |

Energies

Energy Value Units
SCF Done: -588.051049434 Eh
Zero-point correction 0.328266 Eh
Thermal correction to Energy 0.342895 Eh
Thermal correction to Enthalpy 0.343839 Eh
Thermal correction to Gibbs Free Energy 0.287253 Eh
Sum of electronic and zero-point Energies -587.722784 Eh
Sum of electronic and thermal Energies -587.708155 Eh
Sum of electronic and thermal Enthalpies -587.707211 Eh
Sum of electronic and thermal Free Energies -587.763796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0785 -3.1305 1.4301 3.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2145 -99.7807 -94.8559 -15.8710 9.3106 -0.1387

JOB |

Energies

Energy Value Units
SCF Done: -588.172698887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3370 -3.3804 1.5849 3.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5863 -102.2554 -97.1747 -17.0343 10.2198 -0.2178

JOB |

Energies

Energy Value Units
SCF Done: -588.172698887 Eh
Zero-point correction 0.326061 Eh
Thermal correction to Energy 0.340799 Eh
Thermal correction to Enthalpy 0.341743 Eh
Thermal correction to Gibbs Free Energy 0.284773 Eh
Sum of electronic and zero-point Energies -587.846638 Eh
Sum of electronic and thermal Energies -587.831900 Eh
Sum of electronic and thermal Enthalpies -587.830956 Eh
Sum of electronic and thermal Free Energies -587.887926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3370 -3.3804 1.5849 3.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5863 -102.2554 -97.1747 -17.0342 10.2198 -0.2178

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