GENERAL INFO

Title: /51 51_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475066
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BN2O3
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: -981.905127086 Eh

Spin

S^2

S**2 before annihilation = 0.7717

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0497 -3.0703 -0.3443 3.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6952 -132.9054 -126.3569 23.0268 -0.4021 -3.3050

JOB |

Energies

Energy Value Units
SCF Done: -981.905127086 Eh
Zero-point correction 0.365537 Eh
Thermal correction to Energy 0.387818 Eh
Thermal correction to Enthalpy 0.388762 Eh
Thermal correction to Gibbs Free Energy 0.312896 Eh
Sum of electronic and zero-point Energies -981.539590 Eh
Sum of electronic and thermal Energies -981.517309 Eh
Sum of electronic and thermal Enthalpies -981.516365 Eh
Sum of electronic and thermal Free Energies -981.592231 Eh

Spin

S^2

S**2 before annihilation = 0.7717

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0497 -3.0703 -0.3443 3.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6952 -132.9054 -126.3569 23.0269 -0.4021 -3.3050

JOB |

Energies

Energy Value Units
SCF Done: -982.976976338 Eh

Energy Value Units
HF -982.9769763 Eh

Spin

S^2

S**2 before annihilation = 0.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7603 -3.2195 -0.3912 3.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0482 -134.2006 -127.1372 23.0916 0.2363 -3.4594

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