GENERAL INFO

Title: 45__me_aniline_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477779
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H13BN
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -392.260840176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5228 -10.7994 -1.2705 15.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0589 -89.8643 -74.9122 -29.6243 -4.8218 -0.3991

JOB |

Energies

Energy Value Units
SCF Done: -392.260840176 Eh
Zero-point correction 0.195575 Eh
Thermal correction to Energy 0.205807 Eh
Thermal correction to Enthalpy 0.206751 Eh
Thermal correction to Gibbs Free Energy 0.160759 Eh
Sum of electronic and zero-point Energies -392.065265 Eh
Sum of electronic and thermal Energies -392.055033 Eh
Sum of electronic and thermal Enthalpies -392.054089 Eh
Sum of electronic and thermal Free Energies -392.100081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5228 -10.7994 -1.2705 15.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0589 -89.8643 -74.9122 -29.6243 -4.8218 -0.3991

JOB |

Energies

Energy Value Units
SCF Done: -392.359942310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6627 -10.7934 -1.2522 15.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1939 -92.4259 -78.7438 -29.8050 -4.4049 -0.2820

JOB |

Energies

Energy Value Units
SCF Done: -392.359942310 Eh
Zero-point correction 0.193839 Eh
Thermal correction to Energy 0.204146 Eh
Thermal correction to Enthalpy 0.205090 Eh
Thermal correction to Gibbs Free Energy 0.158964 Eh
Sum of electronic and zero-point Energies -392.166103 Eh
Sum of electronic and thermal Energies -392.155797 Eh
Sum of electronic and thermal Enthalpies -392.154853 Eh
Sum of electronic and thermal Free Energies -392.200978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6627 -10.7934 -1.2522 15.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1939 -92.4259 -78.7438 -29.8050 -4.4049 -0.2820

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