GENERAL INFO

Title: /79 79_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475694
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BN3O
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: -734.656635408 Eh

Spin

S^2

S**2 before annihilation = 0.8056

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5203 -0.6000 -0.7358 1.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1114 -108.5515 -103.1911 1.1946 -1.0811 -2.8533

JOB |

Energies

Energy Value Units
SCF Done: -734.656635408 Eh
Zero-point correction 0.345851 Eh
Thermal correction to Energy 0.365810 Eh
Thermal correction to Enthalpy 0.366754 Eh
Thermal correction to Gibbs Free Energy 0.296292 Eh
Sum of electronic and zero-point Energies -734.310784 Eh
Sum of electronic and thermal Energies -734.290826 Eh
Sum of electronic and thermal Enthalpies -734.289881 Eh
Sum of electronic and thermal Free Energies -734.360343 Eh

Spin

S^2

S**2 before annihilation = 0.8056

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5203 -0.6000 -0.7358 1.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1114 -108.5515 -103.1911 1.1946 -1.0811 -2.8533

JOB |

Energies

Energy Value Units
SCF Done: -735.453053993 Eh

Energy Value Units
HF -735.453054 Eh

Spin

S^2

S**2 before annihilation = 0.8035

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 -0.6840 -0.7094 1.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2841 -109.6733 -104.2675 1.4394 -0.8125 -3.1311

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