GENERAL INFO

Title: /17 17_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474249
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H19BN3O5
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: -1375.46035698 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0196 0.1575 3.8686 4.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3762 -166.5177 -158.1598 -17.9164 -10.5450 -7.0863

JOB |

Energies

Energy Value Units
SCF Done: -1375.46035698 Eh
Zero-point correction 0.376590 Eh
Thermal correction to Energy 0.402741 Eh
Thermal correction to Enthalpy 0.403685 Eh
Thermal correction to Gibbs Free Energy 0.317218 Eh
Sum of electronic and zero-point Energies -1375.083767 Eh
Sum of electronic and thermal Energies -1375.057616 Eh
Sum of electronic and thermal Enthalpies -1375.056672 Eh
Sum of electronic and thermal Free Energies -1375.143139 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0196 0.1575 3.8686 4.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3763 -166.5177 -158.1598 -17.9164 -10.5450 -7.0863

JOB |

Energies

Energy Value Units
SCF Done: -1376.96261964 Eh

Energy Value Units
HF -1376.9626196 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0294 0.2453 3.7406 4.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7102 -167.6366 -158.6681 -18.2643 -10.6447 -7.5812

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