GENERAL INFO

Title: /18 18_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474280
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H16BN4O2
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: -1050.63172894 Eh

Spin

S^2

S**2 before annihilation = 0.7927

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6822 -1.1443 -1.4979 6.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6880 -119.8237 -139.3983 -7.2737 4.8134 3.0395

JOB |

Energies

Energy Value Units
SCF Done: -1050.63172894 Eh
Zero-point correction 0.313819 Eh
Thermal correction to Energy 0.333769 Eh
Thermal correction to Enthalpy 0.334713 Eh
Thermal correction to Gibbs Free Energy 0.263685 Eh
Sum of electronic and zero-point Energies -1050.317910 Eh
Sum of electronic and thermal Energies -1050.297960 Eh
Sum of electronic and thermal Enthalpies -1050.297015 Eh
Sum of electronic and thermal Free Energies -1050.368044 Eh

Spin

S^2

S**2 before annihilation = 0.7927

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6822 -1.1443 -1.4979 6.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6881 -119.8237 -139.3983 -7.2737 4.8134 3.0395

JOB |

Energies

Energy Value Units
SCF Done: -1051.76364341 Eh

Energy Value Units
HF -1051.7636434 Eh

Spin

S^2

S**2 before annihilation = 0.7914

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6073 -1.2588 -1.5658 6.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1645 -119.8230 -140.7128 -7.4037 4.9851 2.6940

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