GENERAL INFO

Title: /109 109_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476373
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H27BN3O2
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: -1078.63266566 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3115 -0.1900 -0.1371 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7156 -149.7328 -151.2823 -0.6301 -3.8845 0.6967

JOB |

Energies

Energy Value Units
SCF Done: -1078.63266566 Eh
Zero-point correction 0.440674 Eh
Thermal correction to Energy 0.464560 Eh
Thermal correction to Enthalpy 0.465504 Eh
Thermal correction to Gibbs Free Energy 0.385685 Eh
Sum of electronic and zero-point Energies -1078.191991 Eh
Sum of electronic and thermal Energies -1078.168105 Eh
Sum of electronic and thermal Enthalpies -1078.167161 Eh
Sum of electronic and thermal Free Energies -1078.246980 Eh

Spin

S^2

S**2 before annihilation = 0.7882

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3115 -0.1900 -0.1371 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7156 -149.7327 -151.2823 -0.6301 -3.8845 0.6967

JOB |

Energies

Energy Value Units
SCF Done: -1079.79534589 Eh

Energy Value Units
HF -1079.7953459 Eh

Spin

S^2

S**2 before annihilation = 0.7879

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3082 -0.4365 -0.1061 2.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5053 -151.1080 -152.1592 -0.1559 -3.7123 0.2602

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