GENERAL INFO

Title: 48__f_dimethylaniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477750
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H11BF2N
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: -590.774021569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7255 -11.1577 -2.6151 17.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7743 -100.3591 -78.4830 -31.0979 -6.2479 -6.6091

JOB |

Energies

Energy Value Units
SCF Done: -590.774021569 Eh
Zero-point correction 0.183574 Eh
Thermal correction to Energy 0.194852 Eh
Thermal correction to Enthalpy 0.195797 Eh
Thermal correction to Gibbs Free Energy 0.146553 Eh
Sum of electronic and zero-point Energies -590.590447 Eh
Sum of electronic and thermal Energies -590.579169 Eh
Sum of electronic and thermal Enthalpies -590.578225 Eh
Sum of electronic and thermal Free Energies -590.627469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7255 -11.1577 -2.6151 17.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7743 -100.3591 -78.4830 -31.0979 -6.2479 -6.6091

JOB |

Energies

Energy Value Units
SCF Done: -590.944572605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4716 -10.6961 -2.3411 17.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4021 -100.1944 -81.0480 -31.2923 -4.8095 -5.7377

JOB |

Energies

Energy Value Units
SCF Done: -590.944572605 Eh
Zero-point correction 0.181872 Eh
Thermal correction to Energy 0.193314 Eh
Thermal correction to Enthalpy 0.194258 Eh
Thermal correction to Gibbs Free Energy 0.144474 Eh
Sum of electronic and zero-point Energies -590.762700 Eh
Sum of electronic and thermal Energies -590.751259 Eh
Sum of electronic and thermal Enthalpies -590.750315 Eh
Sum of electronic and thermal Free Energies -590.800099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4716 -10.6961 -2.3411 17.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4021 -100.1944 -81.0480 -31.2923 -4.8095 -5.7377

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