GENERAL INFO

Title: 46__cl_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477617
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H11BCl2N
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1311.21933729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9313 19.8029 -0.7304 20.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7645 18.7419 -76.4274 22.3775 -3.2320 -8.8114

JOB |

Energies

Energy Value Units
SCF Done: -1311.21933729 Eh
Zero-point correction 0.188585 Eh
Thermal correction to Energy 0.200306 Eh
Thermal correction to Enthalpy 0.201250 Eh
Thermal correction to Gibbs Free Energy 0.149965 Eh
Sum of electronic and zero-point Energies -1311.030753 Eh
Sum of electronic and thermal Energies -1311.019031 Eh
Sum of electronic and thermal Enthalpies -1311.018087 Eh
Sum of electronic and thermal Free Energies -1311.069372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9313 19.8029 -0.7304 20.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7645 18.7419 -76.4274 22.3775 -3.2320 -8.8114

JOB |

Energies

Energy Value Units
SCF Done: -1311.36188525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1483 19.8176 -0.7857 20.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2759 18.5116 -77.1553 22.6566 -3.3863 -9.1514

JOB |

Energies

Energy Value Units
SCF Done: -1311.36188525 Eh
Zero-point correction 0.187462 Eh
Thermal correction to Energy 0.199227 Eh
Thermal correction to Enthalpy 0.200172 Eh
Thermal correction to Gibbs Free Energy 0.148758 Eh
Sum of electronic and zero-point Energies -1311.174423 Eh
Sum of electronic and thermal Energies -1311.162658 Eh
Sum of electronic and thermal Enthalpies -1311.161714 Eh
Sum of electronic and thermal Free Energies -1311.213128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1483 19.8176 -0.7857 20.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2759 18.5116 -77.1553 22.6566 -3.3863 -9.1514

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