GENERAL INFO

Title: /24 24_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474415
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H34B2N5
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: -1599.80838584 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8804 -0.3478 2.1246 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5399 -216.4283 -239.0278 -0.1849 6.5246 -3.6405

JOB |

Energies

Energy Value Units
SCF Done: -1599.80838584 Eh
Zero-point correction 0.608182 Eh
Thermal correction to Energy 0.641980 Eh
Thermal correction to Enthalpy 0.642924 Eh
Thermal correction to Gibbs Free Energy 0.540521 Eh
Sum of electronic and zero-point Energies -1599.200204 Eh
Sum of electronic and thermal Energies -1599.166406 Eh
Sum of electronic and thermal Enthalpies -1599.165462 Eh
Sum of electronic and thermal Free Energies -1599.267865 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8804 -0.3478 2.1246 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5399 -216.4282 -239.0278 -0.1849 6.5246 -3.6405

JOB |

Energies

Energy Value Units
SCF Done: -1601.49495395 Eh

Energy Value Units
HF -1601.4949539 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7236 -0.2934 1.9539 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6123 -217.3443 -240.0461 -0.1485 6.7112 -3.9048

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