GENERAL INFO

Title: 3__me_indole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477565
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H16BN
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: -546.392684643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6035 0.9242 -0.1731 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0219 -77.7060 -86.8324 -0.7670 -1.5912 -0.5038

JOB |

Energies

Energy Value Units
SCF Done: -546.392684643 Eh
Zero-point correction 0.256260 Eh
Thermal correction to Energy 0.270690 Eh
Thermal correction to Enthalpy 0.271634 Eh
Thermal correction to Gibbs Free Energy 0.215085 Eh
Sum of electronic and zero-point Energies -546.136424 Eh
Sum of electronic and thermal Energies -546.121994 Eh
Sum of electronic and thermal Enthalpies -546.121050 Eh
Sum of electronic and thermal Free Energies -546.177599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6035 0.9242 -0.1731 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0219 -77.7060 -86.8324 -0.7670 -1.5912 -0.5038

JOB |

Energies

Energy Value Units
SCF Done: -546.507373789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 1.0038 -0.1558 1.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0487 -79.3996 -89.0266 -0.7637 -1.6403 -0.5187

JOB |

Energies

Energy Value Units
SCF Done: -546.507373789 Eh
Zero-point correction 0.254504 Eh
Thermal correction to Energy 0.268937 Eh
Thermal correction to Enthalpy 0.269882 Eh
Thermal correction to Gibbs Free Energy 0.213406 Eh
Sum of electronic and zero-point Energies -546.252870 Eh
Sum of electronic and thermal Energies -546.238436 Eh
Sum of electronic and thermal Enthalpies -546.237492 Eh
Sum of electronic and thermal Free Energies -546.293968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 1.0038 -0.1558 1.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0487 -79.3996 -89.0266 -0.7637 -1.6403 -0.5187

JOB |

Energies

Energy Value Units
SCF Done: -546.507373789 Eh

Energy Value Units
HF -546.5073738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 1.0039 -0.1558 1.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0487 -79.3996 -89.0266 -0.7637 -1.6403 -0.5187

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