GENERAL INFO

Title: /75 75_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475620
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H34BN2O4
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: -1292.72079184 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9904 -1.3206 -0.1899 9.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9672 -161.7580 -173.7856 4.7870 0.3799 1.1010

JOB |

Energies

Energy Value Units
SCF Done: -1292.72079184 Eh
Zero-point correction 0.536360 Eh
Thermal correction to Energy 0.567282 Eh
Thermal correction to Enthalpy 0.568226 Eh
Thermal correction to Gibbs Free Energy 0.474192 Eh
Sum of electronic and zero-point Energies -1292.184432 Eh
Sum of electronic and thermal Energies -1292.153510 Eh
Sum of electronic and thermal Enthalpies -1292.152566 Eh
Sum of electronic and thermal Free Energies -1292.246600 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9904 -1.3205 -0.1899 9.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9672 -161.7580 -173.7856 4.7870 0.3799 1.1010

JOB |

Energies

Energy Value Units
SCF Done: -1294.12896323 Eh

Energy Value Units
HF -1294.1289632 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9767 -1.3816 -0.1891 9.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2237 -162.7268 -175.7787 4.8861 0.5791 1.3282

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