GENERAL INFO

Title: 62__me_quinoline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478017
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H14BN
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: -507.032518451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2846 4.1931 0.0213 4.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0935 -65.6988 -83.3918 -6.0136 -0.3713 -1.4358

JOB |

Energies

Energy Value Units
SCF Done: -507.032518451 Eh
Zero-point correction 0.222701 Eh
Thermal correction to Energy 0.234154 Eh
Thermal correction to Enthalpy 0.235098 Eh
Thermal correction to Gibbs Free Energy 0.185706 Eh
Sum of electronic and zero-point Energies -506.809817 Eh
Sum of electronic and thermal Energies -506.798365 Eh
Sum of electronic and thermal Enthalpies -506.797420 Eh
Sum of electronic and thermal Free Energies -506.846812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2846 4.1931 0.0213 4.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0935 -65.6987 -83.3918 -6.0136 -0.3713 -1.4358

JOB |

Energies

Energy Value Units
SCF Done: -507.031283470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 5.4865 -0.0437 5.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7881 -65.4063 -84.2081 -7.3996 -0.0906 -0.4313

JOB |

Energies

Energy Value Units
SCF Done: -507.031283470 Eh
Zero-point correction 0.222288 Eh
Thermal correction to Energy 0.233830 Eh
Thermal correction to Enthalpy 0.234774 Eh
Thermal correction to Gibbs Free Energy 0.184275 Eh
Sum of electronic and zero-point Energies -506.808996 Eh
Sum of electronic and thermal Energies -506.797453 Eh
Sum of electronic and thermal Enthalpies -506.796509 Eh
Sum of electronic and thermal Free Energies -506.847008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 5.4865 -0.0437 5.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7881 -65.4063 -84.2081 -7.3996 -0.0906 -0.4313

JOB |

Energies

Energy Value Units
SCF Done: -507.139215586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6774 5.6446 -0.0266 5.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6454 -67.1539 -86.8424 -7.6972 -0.0680 -0.4130

JOB |

Energies

Energy Value Units
SCF Done: -507.139215586 Eh
Zero-point correction 0.220639 Eh
Thermal correction to Energy 0.232224 Eh
Thermal correction to Enthalpy 0.233168 Eh
Thermal correction to Gibbs Free Energy 0.182584 Eh
Sum of electronic and zero-point Energies -506.918577 Eh
Sum of electronic and thermal Energies -506.906991 Eh
Sum of electronic and thermal Enthalpies -506.906047 Eh
Sum of electronic and thermal Free Energies -506.956632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6774 5.6446 -0.0266 5.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6454 -67.1539 -86.8424 -7.6972 -0.0680 -0.4130

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