GENERAL INFO

Title: /136 136_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476948
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H18BN2O
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: -524.632009297 Eh

Spin

S^2

S**2 before annihilation = 0.7841

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2132 1.2860 -1.4341 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1635 -70.7449 -81.3231 -0.1019 -4.6820 1.6254

JOB |

Energies

Energy Value Units
SCF Done: -524.632009297 Eh
Zero-point correction 0.260075 Eh
Thermal correction to Energy 0.274756 Eh
Thermal correction to Enthalpy 0.275701 Eh
Thermal correction to Gibbs Free Energy 0.216892 Eh
Sum of electronic and zero-point Energies -524.371935 Eh
Sum of electronic and thermal Energies -524.357253 Eh
Sum of electronic and thermal Enthalpies -524.356309 Eh
Sum of electronic and thermal Free Energies -524.415117 Eh

Spin

S^2

S**2 before annihilation = 0.7841

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2132 1.2860 -1.4341 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1635 -70.7449 -81.3231 -0.1019 -4.6820 1.6254

JOB |

Energies

Energy Value Units
SCF Done: -525.206000053 Eh

Energy Value Units
HF -525.2060001 Eh

Spin

S^2

S**2 before annihilation = 0.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3150 1.3316 -1.4204 2.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6571 -71.5257 -82.0885 -0.2092 -4.6194 1.3936

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