GENERAL INFO

Title: 58__me_benzopyrrolidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477559
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H18BN
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: -547.586951988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 2.4094 -0.5073 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7434 -61.8327 -85.9432 5.5975 1.1989 -5.4119

JOB |

Energies

Energy Value Units
SCF Done: -547.586951988 Eh
Zero-point correction 0.281986 Eh
Thermal correction to Energy 0.295745 Eh
Thermal correction to Enthalpy 0.296689 Eh
Thermal correction to Gibbs Free Energy 0.242044 Eh
Sum of electronic and zero-point Energies -547.304966 Eh
Sum of electronic and thermal Energies -547.291207 Eh
Sum of electronic and thermal Enthalpies -547.290263 Eh
Sum of electronic and thermal Free Energies -547.344908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 2.4094 -0.5073 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7434 -61.8327 -85.9432 5.5975 1.1989 -5.4119

JOB |

Energies

Energy Value Units
SCF Done: -547.701728049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5804 2.5888 -0.5739 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2593 -62.0988 -88.0338 6.3527 1.2487 -5.9801

JOB |

Energies

Energy Value Units
SCF Done: -547.701728049 Eh
Zero-point correction 0.279603 Eh
Thermal correction to Energy 0.293571 Eh
Thermal correction to Enthalpy 0.294516 Eh
Thermal correction to Gibbs Free Energy 0.239167 Eh
Sum of electronic and zero-point Energies -547.422125 Eh
Sum of electronic and thermal Energies -547.408157 Eh
Sum of electronic and thermal Enthalpies -547.407213 Eh
Sum of electronic and thermal Free Energies -547.462561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5804 2.5888 -0.5739 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2593 -62.0988 -88.0338 6.3527 1.2487 -5.9801

JOB |

Energies

Energy Value Units
SCF Done: -547.701728049 Eh

Energy Value Units
HF -547.701728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5804 2.5888 -0.5739 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2593 -62.0988 -88.0338 6.3527 1.2487 -5.9801

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