GENERAL INFO

Title: /103 103_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476242
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H38BF6N2O
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: -1972.65681076 Eh

Spin

S^2

S**2 before annihilation = 0.7907

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9933 10.4470 -0.8585 10.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0748 -214.7225 -224.6596 -3.5746 -1.0753 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -1972.65681076 Eh
Zero-point correction 0.641735 Eh
Thermal correction to Energy 0.681786 Eh
Thermal correction to Enthalpy 0.682730 Eh
Thermal correction to Gibbs Free Energy 0.568027 Eh
Sum of electronic and zero-point Energies -1972.015076 Eh
Sum of electronic and thermal Energies -1971.975025 Eh
Sum of electronic and thermal Enthalpies -1971.974081 Eh
Sum of electronic and thermal Free Energies -1972.088784 Eh

Spin

S^2

S**2 before annihilation = 0.7907

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9933 10.4470 -0.8585 10.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0748 -214.7225 -224.6596 -3.5746 -1.0753 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -1974.84747790 Eh

Energy Value Units
HF -1974.8474779 Eh

Spin

S^2

S**2 before annihilation = 0.7902

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8176 10.4000 -0.9255 10.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6821 -216.1805 -227.0149 -3.5482 -0.8726 -0.0552

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