GENERAL INFO

Title: /2ndCondensation 2TS_HAT_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474009
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H58BN3O6
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: -1931.69265837 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8697 -5.2043 1.1367 5.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3734 -218.5178 -214.9870 -0.0183 -9.5999 -19.6605

JOB |

Energies

Energy Value Units
SCF Done: -1931.69265837 Eh
Zero-point correction 0.884338 Eh
Thermal correction to Energy 0.931506 Eh
Thermal correction to Enthalpy 0.932451 Eh
Thermal correction to Gibbs Free Energy 0.804645 Eh
Sum of electronic and zero-point Energies -1930.808320 Eh
Sum of electronic and thermal Energies -1930.761152 Eh
Sum of electronic and thermal Enthalpies -1930.760208 Eh
Sum of electronic and thermal Free Energies -1930.888014 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8697 -5.2043 1.1367 5.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3734 -218.5178 -214.9870 -0.0183 -9.5999 -19.6605

JOB |

Energies

Energy Value Units
SCF Done: -1932.14481370 Eh

Energy Value Units
HF -1932.1448137 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8521 -3.7755 -1.7652 6.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9246 -217.1722 -240.8780 -16.8690 -14.3595 12.5965

JOB |

Energies

Energy Value Units
SCF Done: -1932.65641050 Eh

Energy Value Units
HF -1932.6564105 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6988 -3.8840 -1.7666 6.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2571 -216.5843 -241.5457 -17.2108 -15.2364 12.9156

JOB |

Energies

Energy Value Units
SCF Done: -1931.18808718 Eh

Energy Value Units
HF -1931.1880872 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8552 -3.7987 -1.6225 6.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0641 -216.1909 -241.2044 -16.9187 -14.8372 12.7454

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