GENERAL INFO

Title: /133 133_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476889
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H34BN2O4
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: -1673.39727817 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9460 -5.2368 0.8535 5.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7860 -215.8952 -216.8350 -1.7347 0.5481 6.2820

JOB |

Energies

Energy Value Units
SCF Done: -1673.39727817 Eh
Zero-point correction 0.599944 Eh
Thermal correction to Energy 0.635259 Eh
Thermal correction to Enthalpy 0.636203 Eh
Thermal correction to Gibbs Free Energy 0.529387 Eh
Sum of electronic and zero-point Energies -1672.797334 Eh
Sum of electronic and thermal Energies -1672.762019 Eh
Sum of electronic and thermal Enthalpies -1672.761075 Eh
Sum of electronic and thermal Free Energies -1672.867892 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9459 -5.2368 0.8535 5.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7860 -215.8952 -216.8350 -1.7347 0.5481 6.2820

JOB |

Energies

Energy Value Units
SCF Done: -1675.19543514 Eh

Energy Value Units
HF -1675.1954351 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0344 -5.2319 0.9124 5.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1452 -217.8669 -217.6952 -1.8728 0.5117 6.3480

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