GENERAL INFO

Title: /61 61_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475291
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H50BN2O4
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -1797.24427825 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2353 -3.6738 0.8969 5.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3103 -243.3976 -249.9707 -2.2605 -1.4740 -4.1476

JOB |

Energies

Energy Value Units
SCF Done: -1797.24427825 Eh
Zero-point correction 0.792863 Eh
Thermal correction to Energy 0.838172 Eh
Thermal correction to Enthalpy 0.839117 Eh
Thermal correction to Gibbs Free Energy 0.713352 Eh
Sum of electronic and zero-point Energies -1796.451415 Eh
Sum of electronic and thermal Energies -1796.406106 Eh
Sum of electronic and thermal Enthalpies -1796.405162 Eh
Sum of electronic and thermal Free Energies -1796.530926 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2353 -3.6739 0.8969 5.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3103 -243.3976 -249.9707 -2.2606 -1.4740 -4.1475

JOB |

Energies

Energy Value Units
SCF Done: -1799.17653363 Eh

Energy Value Units
HF -1799.1765336 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1966 -3.7018 0.8548 5.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4827 -245.9357 -252.0277 -2.3366 -0.9833 -4.2333

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