GENERAL INFO

Title: 52__4meborinane_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477935
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H30BN
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: -745.274108209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3141 -1.5993 0.5885 1.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5989 -121.0200 -122.2201 -8.2002 5.0553 -1.4997

JOB |

Energies

Energy Value Units
SCF Done: -745.274016446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4476 -1.8711 0.7111 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3272 -122.0712 -122.4421 -9.3249 5.6973 -1.2971

JOB |

Energies

Energy Value Units
SCF Done: -745.274016446 Eh
Zero-point correction 0.442013 Eh
Thermal correction to Energy 0.461955 Eh
Thermal correction to Enthalpy 0.462899 Eh
Thermal correction to Gibbs Free Energy 0.396591 Eh
Sum of electronic and zero-point Energies -744.832003 Eh
Sum of electronic and thermal Energies -744.812062 Eh
Sum of electronic and thermal Enthalpies -744.811117 Eh
Sum of electronic and thermal Free Energies -744.877425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4476 -1.8711 0.7111 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3272 -122.0712 -122.4421 -9.3249 5.6973 -1.2971

JOB |

Energies

Energy Value Units
SCF Done: -745.425566384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6489 -1.6321 0.6932 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8286 -123.4711 -125.1711 -7.9107 5.7178 -1.5771

JOB |

Energies

Energy Value Units
SCF Done: -745.425566384 Eh
Zero-point correction 0.438539 Eh
Thermal correction to Energy 0.458763 Eh
Thermal correction to Enthalpy 0.459708 Eh
Thermal correction to Gibbs Free Energy 0.392546 Eh
Sum of electronic and zero-point Energies -744.987028 Eh
Sum of electronic and thermal Energies -744.966803 Eh
Sum of electronic and thermal Enthalpies -744.965859 Eh
Sum of electronic and thermal Free Energies -745.033021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6489 -1.6321 0.6932 1.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8286 -123.4711 -125.1711 -7.9107 5.7178 -1.5771

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