GENERAL INFO

Title: /123 123_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476679
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H35BNO2
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: -1278.68966697 Eh

Spin

S^2

S**2 before annihilation = 0.7892

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9281 2.1533 0.1991 8.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8512 -185.9170 -190.2592 -7.0137 12.8057 8.4348

JOB |

Energies

Energy Value Units
SCF Done: -1278.68966697 Eh
Zero-point correction 0.570336 Eh
Thermal correction to Energy 0.600875 Eh
Thermal correction to Enthalpy 0.601819 Eh
Thermal correction to Gibbs Free Energy 0.508828 Eh
Sum of electronic and zero-point Energies -1278.119331 Eh
Sum of electronic and thermal Energies -1278.088792 Eh
Sum of electronic and thermal Enthalpies -1278.087848 Eh
Sum of electronic and thermal Free Energies -1278.180839 Eh

Spin

S^2

S**2 before annihilation = 0.7892

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9281 2.1533 0.1991 8.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8512 -185.9170 -190.2592 -7.0137 12.8057 8.4348

JOB |

Energies

Energy Value Units
SCF Done: -1280.05437038 Eh

Energy Value Units
HF -1280.0543704 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1902 2.2143 0.0020 8.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6706 -187.0440 -191.9751 -7.6814 13.5083 8.6172

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