GENERAL INFO

Title: /3rd_Condensation 2TS_HAT_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474015
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C43H78BN4O9
Calculation type: Geometry optimization TS
Method(s): UM06 UM062X UPBE1PBE - Grimme-D3(BJ)
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: -2605.04816350 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8546 0.2636 1.2708 17.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4517 -352.9783 -345.4865 7.7392 -4.2590 3.9259

JOB |

Energies

Energy Value Units
SCF Done: -2605.04816350 Eh
Zero-point correction 1.178725 Eh
Thermal correction to Energy 1.243674 Eh
Thermal correction to Enthalpy 1.244618 Eh
Thermal correction to Gibbs Free Energy 1.077519 Eh
Sum of electronic and zero-point Energies -2603.869439 Eh
Sum of electronic and thermal Energies -2603.804489 Eh
Sum of electronic and thermal Enthalpies -2603.803545 Eh
Sum of electronic and thermal Free Energies -2603.970645 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8546 0.2636 1.2708 17.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4517 -352.9783 -345.4865 7.7392 -4.2590 3.9259

JOB |

Energies

Energy Value Units
SCF Done: -2605.66462244 Eh

Energy Value Units
HF -2605.6646224 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9596 0.2965 1.3310 18.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8575 -354.4274 -347.4455 7.9559 -4.4781 3.9786

JOB |

Energies

Energy Value Units
SCF Done: -2606.33643398 Eh

Energy Value Units
HF -2606.336434 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3628 0.1763 1.1956 18.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5162 -353.8623 -347.4182 8.9222 -3.2228 4.0249

JOB |

Energies

Energy Value Units
SCF Done: -2604.52916395 Eh

Energy Value Units
HF -2604.5291639 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1209 0.4339 1.2602 18.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6534 -354.1377 -346.9340 7.9899 -3.5773 4.2662

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