GENERAL INFO

Title: 41__borole_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477609
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H15BN
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: -545.518725519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0348 19.3914 -1.3991 20.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9857 16.0582 -72.5345 24.5656 -0.1999 -14.8200

JOB |

Energies

Energy Value Units
SCF Done: -545.518725519 Eh
Zero-point correction 0.252385 Eh
Thermal correction to Energy 0.264921 Eh
Thermal correction to Enthalpy 0.265865 Eh
Thermal correction to Gibbs Free Energy 0.213871 Eh
Sum of electronic and zero-point Energies -545.266340 Eh
Sum of electronic and thermal Energies -545.253804 Eh
Sum of electronic and thermal Enthalpies -545.252860 Eh
Sum of electronic and thermal Free Energies -545.304855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0348 19.3914 -1.3991 20.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9857 16.0582 -72.5345 24.5656 -0.1999 -14.8200

JOB |

Energies

Energy Value Units
SCF Done: -545.630370324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9410 19.4781 -1.5157 20.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0992 15.6090 -73.8874 24.1604 -0.4201 -15.6216

JOB |

Energies

Energy Value Units
SCF Done: -545.630370324 Eh
Zero-point correction 0.250698 Eh
Thermal correction to Energy 0.263324 Eh
Thermal correction to Enthalpy 0.264269 Eh
Thermal correction to Gibbs Free Energy 0.211975 Eh
Sum of electronic and zero-point Energies -545.379672 Eh
Sum of electronic and thermal Energies -545.367046 Eh
Sum of electronic and thermal Enthalpies -545.366102 Eh
Sum of electronic and thermal Free Energies -545.418395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9410 19.4781 -1.5157 20.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0992 15.6090 -73.8874 24.1604 -0.4201 -15.6216

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