GENERAL INFO

Title: /70 70_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475519
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN2O
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: -523.427394260 Eh

Spin

S^2

S**2 before annihilation = 0.7969

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0021 3.3560 1.0020 3.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3408 -72.9678 -79.2727 1.6286 -4.2148 -2.6873

JOB |

Energies

Energy Value Units
SCF Done: -523.427394260 Eh
Zero-point correction 0.235288 Eh
Thermal correction to Energy 0.249526 Eh
Thermal correction to Enthalpy 0.250471 Eh
Thermal correction to Gibbs Free Energy 0.193342 Eh
Sum of electronic and zero-point Energies -523.192106 Eh
Sum of electronic and thermal Energies -523.177868 Eh
Sum of electronic and thermal Enthalpies -523.176924 Eh
Sum of electronic and thermal Free Energies -523.234053 Eh

Spin

S^2

S**2 before annihilation = 0.7969

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0021 3.3560 1.0020 3.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3408 -72.9678 -79.2727 1.6286 -4.2148 -2.6873

JOB |

Energies

Energy Value Units
SCF Done: -524.000262843 Eh

Energy Value Units
HF -524.0002628 Eh

Spin

S^2

S**2 before annihilation = 0.7956

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7115 3.3352 0.9729 3.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5240 -73.3519 -80.0249 1.5115 -4.4527 -2.4780

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