GENERAL INFO

Title: 46__cl_dimethylaniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477839
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H12BCl2N
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: -1312.15103116 Eh

Energy Value Units
HF -1312.1510312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8749 -12.1051 1.0942 12.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2322 -120.7416 -90.4020 -58.2968 6.5368 4.1947

JOB |

Energies

Energy Value Units
SCF Done: -1312.15103116 Eh

Energy Value Units
HF -1312.1510312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8749 -12.1051 1.0942 12.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2322 -120.7416 -90.4020 -58.2968 6.5368 4.1947

JOB |

Energies

Energy Value Units
SCF Done: -1312.00333707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7463 -12.1590 1.0369 12.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9804 -119.6290 -88.5725 -58.5202 6.2452 4.1708

JOB |

Energies

Energy Value Units
SCF Done: -1312.00333707 Eh
Zero-point correction 0.196406 Eh
Thermal correction to Energy 0.208657 Eh
Thermal correction to Enthalpy 0.209601 Eh
Thermal correction to Gibbs Free Energy 0.157345 Eh
Sum of electronic and zero-point Energies -1311.806931 Eh
Sum of electronic and thermal Energies -1311.794680 Eh
Sum of electronic and thermal Enthalpies -1311.793736 Eh
Sum of electronic and thermal Free Energies -1311.845992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7463 -12.1590 1.0369 12.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9803 -119.6290 -88.5725 -58.5202 6.2452 4.1708

JOB |

Energies

Energy Value Units
SCF Done: -1312.15099889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8821 -12.1156 1.0950 12.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1656 -120.7554 -90.4043 -58.3363 6.5401 4.1969

JOB |

Energies

Energy Value Units
SCF Done: -1312.15099889 Eh
Zero-point correction 0.195133 Eh
Thermal correction to Energy 0.207471 Eh
Thermal correction to Enthalpy 0.208415 Eh
Thermal correction to Gibbs Free Energy 0.155785 Eh
Sum of electronic and zero-point Energies -1311.955866 Eh
Sum of electronic and thermal Energies -1311.943528 Eh
Sum of electronic and thermal Enthalpies -1311.942584 Eh
Sum of electronic and thermal Free Energies -1311.995214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8821 -12.1156 1.0950 12.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1656 -120.7554 -90.4043 -58.3363 6.5401 4.1969

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