GENERAL INFO

Title: 62__me_quinoline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477571
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H12BN
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: -505.868278593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2469 2.0959 0.1745 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1382 -61.4939 -79.2834 -3.0373 -2.5569 -0.4518

JOB |

Energies

Energy Value Units
SCF Done: -505.868278593 Eh
Zero-point correction 0.205402 Eh
Thermal correction to Energy 0.217169 Eh
Thermal correction to Enthalpy 0.218114 Eh
Thermal correction to Gibbs Free Energy 0.167272 Eh
Sum of electronic and zero-point Energies -505.662877 Eh
Sum of electronic and thermal Energies -505.651109 Eh
Sum of electronic and thermal Enthalpies -505.650165 Eh
Sum of electronic and thermal Free Energies -505.701007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2469 2.0959 0.1745 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1382 -61.4940 -79.2834 -3.0373 -2.5569 -0.4518

JOB |

Energies

Energy Value Units
SCF Done: -505.975898595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2739 2.1238 0.2070 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6141 -62.6472 -81.5060 -2.8885 -2.8836 -0.5562

JOB |

Energies

Energy Value Units
SCF Done: -505.975898595 Eh
Zero-point correction 0.203738 Eh
Thermal correction to Energy 0.215618 Eh
Thermal correction to Enthalpy 0.216562 Eh
Thermal correction to Gibbs Free Energy 0.165447 Eh
Sum of electronic and zero-point Energies -505.772161 Eh
Sum of electronic and thermal Energies -505.760281 Eh
Sum of electronic and thermal Enthalpies -505.759337 Eh
Sum of electronic and thermal Free Energies -505.810452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2739 2.1238 0.2070 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6141 -62.6472 -81.5060 -2.8885 -2.8836 -0.5562

JOB |

Energies

Energy Value Units
SCF Done: -505.975898595 Eh

Energy Value Units
HF -505.9758986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2739 2.1238 0.2070 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6141 -62.6472 -81.5060 -2.8885 -2.8836 -0.5562

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