GENERAL INFO

Title: 46__cl_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477951
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H12BCl2N
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1311.96380626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4639 -6.6703 1.8329 7.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0016 -104.1987 -90.7222 -30.6638 10.1778 2.4525

JOB |

Energies

Energy Value Units
SCF Done: -1311.96380626 Eh
Zero-point correction 0.188846 Eh
Thermal correction to Energy 0.200910 Eh
Thermal correction to Enthalpy 0.201854 Eh
Thermal correction to Gibbs Free Energy 0.150101 Eh
Sum of electronic and zero-point Energies -1311.774960 Eh
Sum of electronic and thermal Energies -1311.762896 Eh
Sum of electronic and thermal Enthalpies -1311.761952 Eh
Sum of electronic and thermal Free Energies -1311.813705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4639 -6.6703 1.8329 7.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0016 -104.1987 -90.7221 -30.6638 10.1778 2.4525

JOB |

Energies

Energy Value Units
SCF Done: -1311.95939127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4455 -4.8718 1.4206 5.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0539 -98.0781 -89.3211 -23.0080 7.8804 1.5411

JOB |

Energies

Energy Value Units
SCF Done: -1311.95939127 Eh
Zero-point correction 0.187914 Eh
Thermal correction to Energy 0.200235 Eh
Thermal correction to Enthalpy 0.201179 Eh
Thermal correction to Gibbs Free Energy 0.148961 Eh
Sum of electronic and zero-point Energies -1311.771477 Eh
Sum of electronic and thermal Energies -1311.759157 Eh
Sum of electronic and thermal Enthalpies -1311.758212 Eh
Sum of electronic and thermal Free Energies -1311.810430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4455 -4.8718 1.4206 5.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0539 -98.0781 -89.3211 -23.0079 7.8804 1.5411

JOB |

Energies

Energy Value Units
SCF Done: -1312.10733323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6130 -4.6104 1.4493 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0464 -98.6114 -90.9057 -21.5411 8.1475 1.7082

JOB |

Energies

Energy Value Units
SCF Done: -1312.10733323 Eh
Zero-point correction 0.186539 Eh
Thermal correction to Energy 0.198955 Eh
Thermal correction to Enthalpy 0.199899 Eh
Thermal correction to Gibbs Free Energy 0.147478 Eh
Sum of electronic and zero-point Energies -1311.920794 Eh
Sum of electronic and thermal Energies -1311.908378 Eh
Sum of electronic and thermal Enthalpies -1311.907434 Eh
Sum of electronic and thermal Free Energies -1311.959855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6130 -4.6104 1.4493 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0464 -98.6114 -90.9057 -21.5411 8.1475 1.7082

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