GENERAL INFO

Title: /3rd_Condensation 2TS_RA_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474017
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: -2699.69049416 Eh

Spin

S^2

S**2 before annihilation = 0.7803

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0932 0.8777 9.0878 9.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.4221 -388.5025 -402.5363 33.5063 -13.4260 7.2799

JOB |

Energies

Energy Value Units
SCF Done: -2699.69049416 Eh
Zero-point correction 1.154023 Eh
Thermal correction to Energy 1.222280 Eh
Thermal correction to Enthalpy 1.223224 Eh
Thermal correction to Gibbs Free Energy 1.047008 Eh
Sum of electronic and zero-point Energies -2698.536471 Eh
Sum of electronic and thermal Energies -2698.468215 Eh
Sum of electronic and thermal Enthalpies -2698.467270 Eh
Sum of electronic and thermal Free Energies -2698.643486 Eh

Spin

S^2

S**2 before annihilation = 0.7803

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0932 0.8777 9.0877 9.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.4221 -388.5025 -402.5363 33.5063 -13.4260 7.2799

JOB |

Energies

Energy Value Units
SCF Done: -2700.33618974 Eh

Energy Value Units
HF -2700.3361897 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0528 0.8685 9.0548 9.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.2541 -390.0555 -403.4763 32.8904 -12.8951 7.0024

JOB |

Energies

Energy Value Units
SCF Done: -2700.99882930 Eh

Energy Value Units
HF -2700.9988293 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 0.8532 9.0081 9.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.4942 -389.6969 -403.4652 32.9267 -13.6867 7.4355

JOB |

Energies

Energy Value Units
SCF Done: -2699.11320400 Eh

Energy Value Units
HF -2699.113204 Eh

Spin

S^2

S**2 before annihilation = 0.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1568 0.9030 9.0097 9.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.9710 -389.6229 -403.1611 33.1973 -14.0181 7.2781

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