GENERAL INFO

Title: /23 23_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474392
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H22BN2
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: -908.739387645 Eh

Spin

S^2

S**2 before annihilation = 0.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9609 0.2931 1.8555 4.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0674 -130.3468 -140.7787 -0.0510 0.9954 2.5527

JOB |

Energies

Energy Value Units
SCF Done: -908.739387645 Eh
Zero-point correction 0.373707 Eh
Thermal correction to Energy 0.394129 Eh
Thermal correction to Enthalpy 0.395073 Eh
Thermal correction to Gibbs Free Energy 0.322200 Eh
Sum of electronic and zero-point Energies -908.365681 Eh
Sum of electronic and thermal Energies -908.345258 Eh
Sum of electronic and thermal Enthalpies -908.344314 Eh
Sum of electronic and thermal Free Energies -908.417188 Eh

Spin

S^2

S**2 before annihilation = 0.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9609 0.2931 1.8555 4.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0674 -130.3468 -140.7787 -0.0510 0.9954 2.5527

JOB |

Energies

Energy Value Units
SCF Done: -909.699672397 Eh

Energy Value Units
HF -909.6996724 Eh

Spin

S^2

S**2 before annihilation = 0.7733

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3293 0.2177 1.5728 4.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6114 -131.0536 -142.5711 -0.0017 1.3497 2.4391

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