GENERAL INFO

Title: 57__cyclo5_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477961
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H20BN
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: -548.735669338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8111 -3.6053 1.8439 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9792 -94.1196 -87.6356 -19.1057 11.9162 -0.0805

JOB |

Energies

Energy Value Units
SCF Done: -548.735669697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8083 -3.5590 1.8212 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0177 -93.9880 -87.6318 -18.8507 11.7927 -0.1030

JOB |

Energies

Energy Value Units
SCF Done: -548.735669697 Eh
Zero-point correction 0.299267 Eh
Thermal correction to Energy 0.312824 Eh
Thermal correction to Enthalpy 0.313768 Eh
Thermal correction to Gibbs Free Energy 0.259417 Eh
Sum of electronic and zero-point Energies -548.436403 Eh
Sum of electronic and thermal Energies -548.422846 Eh
Sum of electronic and thermal Enthalpies -548.421901 Eh
Sum of electronic and thermal Free Energies -548.476252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8083 -3.5590 1.8212 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0177 -93.9880 -87.6318 -18.8507 11.7927 -0.1030

JOB |

Energies

Energy Value Units
SCF Done: -548.850207385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9866 -3.7164 1.9387 4.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9186 -96.1184 -89.8379 -19.6925 12.5024 -0.3225

JOB |

Energies

Energy Value Units
SCF Done: -548.850207385 Eh
Zero-point correction 0.297179 Eh
Thermal correction to Energy 0.310841 Eh
Thermal correction to Enthalpy 0.311786 Eh
Thermal correction to Gibbs Free Energy 0.257042 Eh
Sum of electronic and zero-point Energies -548.553028 Eh
Sum of electronic and thermal Energies -548.539366 Eh
Sum of electronic and thermal Enthalpies -548.538422 Eh
Sum of electronic and thermal Free Energies -548.593165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9866 -3.7164 1.9387 4.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9186 -96.1184 -89.8379 -19.6925 12.5024 -0.3225

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