GENERAL INFO

Title: /57 57_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475184
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H46BN2O4
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: -1680.64739620 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3173 2.8487 -2.4970 5.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1975 -231.2525 -222.9242 3.9627 -3.0437 -3.3682

JOB |

Energies

Energy Value Units
SCF Done: -1680.64739620 Eh
Zero-point correction 0.728482 Eh
Thermal correction to Energy 0.770717 Eh
Thermal correction to Enthalpy 0.771661 Eh
Thermal correction to Gibbs Free Energy 0.651469 Eh
Sum of electronic and zero-point Energies -1679.918914 Eh
Sum of electronic and thermal Energies -1679.876679 Eh
Sum of electronic and thermal Enthalpies -1679.875735 Eh
Sum of electronic and thermal Free Energies -1679.995927 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3172 2.8487 -2.4970 5.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1974 -231.2525 -222.9242 3.9627 -3.0437 -3.3682

JOB |

Energies

Energy Value Units
SCF Done: -1682.45948820 Eh

Energy Value Units
HF -1682.4594882 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3215 2.8712 -2.5069 5.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0913 -233.8449 -224.7880 3.8025 -3.4637 -3.2672

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