GENERAL INFO

Title: /3rd_Condensation 2TS_RA_3o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474018
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C43H76BN3O11
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: -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: -2699.70636121 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4086 -11.7707 -0.8125 12.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.2404 -433.5963 -369.8309 -13.4747 1.2493 -3.2559

JOB |

Energies

Energy Value Units
SCF Done: -2699.70636121 Eh
Zero-point correction 1.155630 Eh
Thermal correction to Energy 1.223100 Eh
Thermal correction to Enthalpy 1.224044 Eh
Thermal correction to Gibbs Free Energy 1.053345 Eh
Sum of electronic and zero-point Energies -2698.550731 Eh
Sum of electronic and thermal Energies -2698.483261 Eh
Sum of electronic and thermal Enthalpies -2698.482317 Eh
Sum of electronic and thermal Free Energies -2698.653016 Eh

Spin

S^2

S**2 before annihilation = 0.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4086 -11.7707 -0.8125 12.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.2404 -433.5963 -369.8309 -13.4747 1.2493 -3.2559

JOB |

Energies

Energy Value Units
SCF Done: -2700.35197058 Eh

Energy Value Units
HF -2700.3519706 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3167 -11.6531 -0.8269 12.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.9886 -434.2221 -372.0347 -12.9793 1.4103 -3.1528

JOB |

Energies

Energy Value Units
SCF Done: -2701.01421622 Eh

Energy Value Units
HF -2701.0142162 Eh

Spin

S^2

S**2 before annihilation = 0.7700

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2126 -11.7244 -0.7254 12.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.2226 -434.8929 -371.6450 -13.2363 1.0608 -3.3231

JOB |

Energies

Energy Value Units
SCF Done: -2699.13079009 Eh

Energy Value Units
HF -2699.1307901 Eh

Spin

S^2

S**2 before annihilation = 0.7656

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1374 -12.0240 -0.8235 12.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.7141 -436.0173 -371.9634 -13.4551 1.1318 -3.4837

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