GENERAL INFO

Title: /2ndCondensation 2TS_RA_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474012
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H56BN2O8
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: -2026.34457123 Eh

Spin

S^2

S**2 before annihilation = 0.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7108 -3.7770 -0.6743 5.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0481 -242.6653 -279.0212 5.2175 -1.7336 -13.0373

JOB |

Energies

Energy Value Units
SCF Done: -2026.34457123 Eh
Zero-point correction 0.859064 Eh
Thermal correction to Energy 0.909431 Eh
Thermal correction to Enthalpy 0.910375 Eh
Thermal correction to Gibbs Free Energy 0.774323 Eh
Sum of electronic and zero-point Energies -2025.485507 Eh
Sum of electronic and thermal Energies -2025.435141 Eh
Sum of electronic and thermal Enthalpies -2025.434197 Eh
Sum of electronic and thermal Free Energies -2025.570249 Eh

Spin

S^2

S**2 before annihilation = 0.7796

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7108 -3.7770 -0.6743 5.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0481 -242.6653 -279.0212 5.2175 -1.7336 -13.0373

JOB |

Energies

Energy Value Units
SCF Done: -2026.82578252 Eh

Energy Value Units
HF -2026.8257825 Eh

Spin

S^2

S**2 before annihilation = 0.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6395 -3.6769 -0.6772 5.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8847 -244.5147 -279.2558 5.0478 -1.4196 -12.7480

JOB |

Energies

Energy Value Units
SCF Done: -2027.33155159 Eh

Energy Value Units
HF -2027.3315516 Eh

Spin

S^2

S**2 before annihilation = 0.7773

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8338 -3.8061 -0.7864 5.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8465 -244.1202 -279.8639 4.9371 -1.3856 -12.3409

JOB |

Energies

Energy Value Units
SCF Done: -2025.78802586 Eh

Energy Value Units
HF -2025.7880259 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8353 -3.7968 -0.7010 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3092 -243.9557 -279.1700 4.8110 -1.0467 -12.4947

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