GENERAL INFO

Title: 3__me_indole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478011
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: -547.501855630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1605 4.7903 1.1446 5.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3708 -87.6445 -89.6195 -1.5105 0.7647 -2.3956

JOB |

Energies

Energy Value Units
SCF Done: -547.501978204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1586 4.7051 1.1563 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4055 -87.4005 -89.6158 -1.4557 0.7688 -2.4120

JOB |

Energies

Energy Value Units
SCF Done: -547.501978204 Eh
Zero-point correction 0.271491 Eh
Thermal correction to Energy 0.285840 Eh
Thermal correction to Enthalpy 0.286784 Eh
Thermal correction to Gibbs Free Energy 0.230945 Eh
Sum of electronic and zero-point Energies -547.230488 Eh
Sum of electronic and thermal Energies -547.216138 Eh
Sum of electronic and thermal Enthalpies -547.215194 Eh
Sum of electronic and thermal Free Energies -547.271034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1586 4.7051 1.1563 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4055 -87.4005 -89.6158 -1.4557 0.7688 -2.4120

JOB |

Energies

Energy Value Units
SCF Done: -547.617686740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0319 4.8789 1.0140 5.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2022 -89.6439 -91.9533 -1.3539 0.8009 -2.3325

JOB |

Energies

Energy Value Units
SCF Done: -547.617686740 Eh
Zero-point correction 0.269553 Eh
Thermal correction to Energy 0.283951 Eh
Thermal correction to Enthalpy 0.284895 Eh
Thermal correction to Gibbs Free Energy 0.228954 Eh
Sum of electronic and zero-point Energies -547.348134 Eh
Sum of electronic and thermal Energies -547.333735 Eh
Sum of electronic and thermal Enthalpies -547.332791 Eh
Sum of electronic and thermal Free Energies -547.388733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0319 4.8789 1.0140 5.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2022 -89.6439 -91.9533 -1.3539 0.8009 -2.3325

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