GENERAL INFO

Title: /1st_Condensation 2TS_HAT-1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C23H37BNO6
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: 0 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: -1428.94606456 Eh

Spin

S^2

S**2 before annihilation = 0.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5292 -3.3297 5.3752 6.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8860 -171.7894 -182.7488 2.3604 -13.3811 2.6615

JOB |

Energies

Energy Value Units
SCF Done: -1428.94606456 Eh
Zero-point correction 0.575640 Eh
Thermal correction to Energy 0.609940 Eh
Thermal correction to Enthalpy 0.610885 Eh
Thermal correction to Gibbs Free Energy 0.509199 Eh
Sum of electronic and zero-point Energies -1428.370424 Eh
Sum of electronic and thermal Energies -1428.336124 Eh
Sum of electronic and thermal Enthalpies -1428.335180 Eh
Sum of electronic and thermal Free Energies -1428.436865 Eh

Spin

S^2

S**2 before annihilation = 0.7706

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5292 -3.3297 5.3752 6.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8860 -171.7894 -182.7488 2.3604 -13.3811 2.6615

JOB |

Energies

Energy Value Units
SCF Done: -1429.28523397 Eh

Energy Value Units
HF -1429.285234 Eh

Spin

S^2

S**2 before annihilation = 0.7717

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5967 -3.2475 5.2949 6.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5977 -172.7501 -183.1785 2.1487 -12.8936 2.5667

JOB |

Energies

Energy Value Units
SCF Done: -1429.64201638 Eh

Energy Value Units
HF -1429.6420164 Eh

Spin

S^2

S**2 before annihilation = 0.7712

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5573 -3.3272 5.4457 6.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7551 -172.7311 -182.6210 1.7547 -13.1454 2.2665

JOB |

Energies

Energy Value Units
SCF Done: -1428.55914993 Eh

Energy Value Units
HF -1428.5591499 Eh

Spin

S^2

S**2 before annihilation = 0.7727

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4275 -3.1864 5.4526 6.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0457 -172.2482 -181.8796 1.6676 -13.1037 2.3831

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