GENERAL INFO

Title: 45__me_aniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H14BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -392.746329632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7137 -3.3838 0.0701 3.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5710 -66.9300 -65.5500 -16.5456 0.0085 -0.0577

JOB |

Energies

Energy Value Units
SCF Done: -392.746329632 Eh
Zero-point correction 0.204519 Eh
Thermal correction to Energy 0.214806 Eh
Thermal correction to Enthalpy 0.215750 Eh
Thermal correction to Gibbs Free Energy 0.169742 Eh
Sum of electronic and zero-point Energies -392.541810 Eh
Sum of electronic and thermal Energies -392.531524 Eh
Sum of electronic and thermal Enthalpies -392.530580 Eh
Sum of electronic and thermal Free Energies -392.576588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7137 -3.3838 0.0701 3.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5710 -66.9300 -65.5500 -16.5456 0.0085 -0.0577

JOB |

Energies

Energy Value Units
SCF Done: -392.744840184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9528 -4.7128 0.3060 5.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4447 -71.3407 -66.0688 -23.1498 1.4993 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -392.744840184 Eh
Zero-point correction 0.204351 Eh
Thermal correction to Energy 0.214600 Eh
Thermal correction to Enthalpy 0.215544 Eh
Thermal correction to Gibbs Free Energy 0.169351 Eh
Sum of electronic and zero-point Energies -392.540489 Eh
Sum of electronic and thermal Energies -392.530240 Eh
Sum of electronic and thermal Enthalpies -392.529296 Eh
Sum of electronic and thermal Free Energies -392.575489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9528 -4.7128 0.3060 5.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4447 -71.3407 -66.0688 -23.1498 1.4993 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -392.832181495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1182 -4.7109 0.4217 5.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1161 -73.1948 -68.3103 -22.8835 2.2601 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -392.832181495 Eh
Zero-point correction 0.202955 Eh
Thermal correction to Energy 0.213230 Eh
Thermal correction to Enthalpy 0.214174 Eh
Thermal correction to Gibbs Free Energy 0.167947 Eh
Sum of electronic and zero-point Energies -392.629226 Eh
Sum of electronic and thermal Energies -392.618951 Eh
Sum of electronic and thermal Enthalpies -392.618007 Eh
Sum of electronic and thermal Free Energies -392.664234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1182 -4.7109 0.4217 5.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1161 -73.1948 -68.3103 -22.8835 2.2601 0.0439

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