GENERAL INFO

Title: /2ndCondensation 2TS_RA-2o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474011
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H44BN2O6
Calculation type: Geometry optimization Minimum
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: -1602.15907136 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6844 7.2826 -0.6731 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7816 -223.5568 -194.5232 -0.5666 -7.9708 -27.6598

JOB |

Energies

Energy Value Units
SCF Done: -1602.15907136 Eh
Zero-point correction 0.678422 Eh
Thermal correction to Energy 0.718421 Eh
Thermal correction to Enthalpy 0.719365 Eh
Thermal correction to Gibbs Free Energy 0.606516 Eh
Sum of electronic and zero-point Energies -1601.480650 Eh
Sum of electronic and thermal Energies -1601.440650 Eh
Sum of electronic and thermal Enthalpies -1601.439706 Eh
Sum of electronic and thermal Free Energies -1601.552556 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6844 7.2826 -0.6731 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7816 -223.5568 -194.5232 -0.5666 -7.9708 -27.6598

JOB |

Energies

Energy Value Units
SCF Done: -1602.53815107 Eh

Energy Value Units
HF -1602.5381511 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2750 -0.0637 -4.9696 7.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1509 -200.0084 -214.0192 5.6019 -19.5111 19.7634

JOB |

Energies

Energy Value Units
SCF Done: -1602.94713092 Eh

Energy Value Units
HF -1602.9471309 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4675 -0.0115 -5.1433 7.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6355 -199.8071 -214.2835 5.4980 -19.5765 20.6360

JOB |

Energies

Energy Value Units
SCF Done: -1601.82099794 Eh

Energy Value Units
HF -1601.8209979 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3518 -0.0591 -5.1026 7.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0470 -199.7260 -213.8282 5.4543 -19.5172 20.8195

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