GENERAL INFO

Title: /109 109_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476368
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H27BN3O3
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: -1191.87534198 Eh

Spin

S^2

S**2 before annihilation = 0.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8317 4.5267 0.9807 6.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7883 -158.3120 -160.4963 -19.4253 4.1043 1.8267

JOB |

Energies

Energy Value Units
SCF Done: -1191.87534198 Eh
Zero-point correction 0.453155 Eh
Thermal correction to Energy 0.478124 Eh
Thermal correction to Enthalpy 0.479068 Eh
Thermal correction to Gibbs Free Energy 0.397732 Eh
Sum of electronic and zero-point Energies -1191.422187 Eh
Sum of electronic and thermal Energies -1191.397218 Eh
Sum of electronic and thermal Enthalpies -1191.396274 Eh
Sum of electronic and thermal Free Energies -1191.477610 Eh

Spin

S^2

S**2 before annihilation = 0.7834

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8317 4.5267 0.9807 6.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7882 -158.3119 -160.4963 -19.4253 4.1043 1.8267

JOB |

Energies

Energy Value Units
SCF Done: -1193.16806359 Eh

Energy Value Units
HF -1193.1680636 Eh

Spin

S^2

S**2 before annihilation = 0.7829

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1905 4.7210 0.9459 6.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2488 -158.8721 -161.2988 -20.0376 3.7419 1.7259

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