GENERAL INFO

Title: /28 28_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474496
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BN2O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -905.341364299 Eh

Spin

S^2

S**2 before annihilation = 0.7871

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3931 -3.6967 -1.5577 7.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5764 -116.2964 -129.9968 -3.5807 -3.0499 7.0313

JOB |

Energies

Energy Value Units
SCF Done: -905.341364299 Eh
Zero-point correction 0.326251 Eh
Thermal correction to Energy 0.345100 Eh
Thermal correction to Enthalpy 0.346044 Eh
Thermal correction to Gibbs Free Energy 0.277640 Eh
Sum of electronic and zero-point Energies -905.015113 Eh
Sum of electronic and thermal Energies -904.996265 Eh
Sum of electronic and thermal Enthalpies -904.995321 Eh
Sum of electronic and thermal Free Energies -905.063724 Eh

Spin

S^2

S**2 before annihilation = 0.7871

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3931 -3.6967 -1.5577 7.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5764 -116.2964 -129.9968 -3.5807 -3.0499 7.0313

JOB |

Energies

Energy Value Units
SCF Done: -906.306566743 Eh

Energy Value Units
HF -906.3065667 Eh

Spin

S^2

S**2 before annihilation = 0.7861

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1335 -3.6189 -1.6108 7.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8014 -116.8818 -131.5206 -3.6446 -3.5534 6.7726

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