GENERAL INFO

Title: /55 55_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475148
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H36BN2O2
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: -1257.86678381 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4565 -7.8005 -2.2467 8.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8783 -191.7550 -183.9553 9.4888 -3.7185 4.7998

JOB |

Energies

Energy Value Units
SCF Done: -1257.86678381 Eh
Zero-point correction 0.579862 Eh
Thermal correction to Energy 0.608497 Eh
Thermal correction to Enthalpy 0.609441 Eh
Thermal correction to Gibbs Free Energy 0.517134 Eh
Sum of electronic and zero-point Energies -1257.286922 Eh
Sum of electronic and thermal Energies -1257.258287 Eh
Sum of electronic and thermal Enthalpies -1257.257343 Eh
Sum of electronic and thermal Free Energies -1257.349649 Eh

Spin

S^2

S**2 before annihilation = 0.7790

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4565 -7.8005 -2.2467 8.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8782 -191.7550 -183.9553 9.4888 -3.7185 4.7998

JOB |

Energies

Energy Value Units
SCF Done: -1259.21349377 Eh

Energy Value Units
HF -1259.2134938 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6341 -8.0322 -2.0593 8.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4333 -193.6614 -184.7463 10.3931 -4.1719 5.2906

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