GENERAL INFO

Title: /75 75_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475629
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H32BN2O
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: -989.890461958 Eh

Spin

S^2

S**2 before annihilation = 0.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6236 -0.5486 -0.0101 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3506 -136.2759 -151.7811 -1.1384 0.2896 4.9749

JOB |

Energies

Energy Value Units
SCF Done: -989.890461958 Eh
Zero-point correction 0.490752 Eh
Thermal correction to Energy 0.516562 Eh
Thermal correction to Enthalpy 0.517506 Eh
Thermal correction to Gibbs Free Energy 0.435408 Eh
Sum of electronic and zero-point Energies -989.399710 Eh
Sum of electronic and thermal Energies -989.373900 Eh
Sum of electronic and thermal Enthalpies -989.372956 Eh
Sum of electronic and thermal Free Energies -989.455054 Eh

Spin

S^2

S**2 before annihilation = 0.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6236 -0.5486 -0.0101 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3506 -136.2759 -151.7811 -1.1384 0.2896 4.9749

JOB |

Energies

Energy Value Units
SCF Done: -990.952939943 Eh

Energy Value Units
HF -990.9529399 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5365 -0.6524 0.0210 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6899 -138.0263 -152.7647 -0.5733 0.5961 5.1256

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