GENERAL INFO

Title: /59 59_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475235
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: -523.424440616 Eh

Spin

S^2

S**2 before annihilation = 0.7838

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 3.9617 -2.9845 4.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7546 -70.9546 -74.4019 3.6154 6.2804 5.5649

JOB |

Energies

Energy Value Units
SCF Done: -523.424440616 Eh
Zero-point correction 0.236500 Eh
Thermal correction to Energy 0.250534 Eh
Thermal correction to Enthalpy 0.251478 Eh
Thermal correction to Gibbs Free Energy 0.195017 Eh
Sum of electronic and zero-point Energies -523.187940 Eh
Sum of electronic and thermal Energies -523.173907 Eh
Sum of electronic and thermal Enthalpies -523.172962 Eh
Sum of electronic and thermal Free Energies -523.229423 Eh

Spin

S^2

S**2 before annihilation = 0.7838

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 3.9617 -2.9845 4.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7546 -70.9546 -74.4019 3.6154 6.2804 5.5649

JOB |

Energies

Energy Value Units
SCF Done: -523.997165839 Eh

Energy Value Units
HF -523.9971658 Eh

Spin

S^2

S**2 before annihilation = 0.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1137 3.8020 -2.9024 4.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1522 -71.6605 -74.9829 3.6223 6.3625 5.4478

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