GENERAL INFO

Title: /1st_Condensation 2TS_HAT-1o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474004
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C23H39BN2O4
Calculation type: Geometry optimization TS
Method(s): UM06 UM062X UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1334.30555347 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1360 5.4454 6.2001 10.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1471 -142.4202 -159.8877 -2.2691 5.1376 0.1115

JOB |

Energies

Energy Value Units
SCF Done: -1334.30555347 Eh
Zero-point correction 0.600007 Eh
Thermal correction to Energy 0.631380 Eh
Thermal correction to Enthalpy 0.632324 Eh
Thermal correction to Gibbs Free Energy 0.536645 Eh
Sum of electronic and zero-point Energies -1333.705546 Eh
Sum of electronic and thermal Energies -1333.674173 Eh
Sum of electronic and thermal Enthalpies -1333.673229 Eh
Sum of electronic and thermal Free Energies -1333.768908 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1360 5.4454 6.2001 10.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1471 -142.4202 -159.8877 -2.2691 5.1376 0.1115

JOB |

Energies

Energy Value Units
SCF Done: -1334.61576694 Eh

Energy Value Units
HF -1334.6157669 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0651 5.3861 6.1639 10.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8726 -143.2149 -160.2381 -2.1589 4.8333 0.1863

JOB |

Energies

Energy Value Units
SCF Done: -1334.98139596 Eh

Energy Value Units
HF -1334.981396 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1544 5.4404 6.3099 10.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0670 -143.8107 -159.7796 -2.1525 4.8438 0.1683

JOB |

Energies

Energy Value Units
SCF Done: -1333.97539470 Eh

Energy Value Units
HF -1333.9753947 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0127 5.3290 6.2784 10.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4658 -143.4454 -158.8167 -2.0379 4.6903 0.0058

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