GENERAL INFO

Title: /89 89_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475927
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H23BNO2
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: -624.234216221 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3273 2.7071 -1.7802 3.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3474 -86.6660 -101.1660 -3.7137 11.8090 10.8633

JOB |

Energies

Energy Value Units
SCF Done: -624.234216221 Eh
Zero-point correction 0.328115 Eh
Thermal correction to Energy 0.345996 Eh
Thermal correction to Enthalpy 0.346941 Eh
Thermal correction to Gibbs Free Energy 0.281555 Eh
Sum of electronic and zero-point Energies -623.906101 Eh
Sum of electronic and thermal Energies -623.888220 Eh
Sum of electronic and thermal Enthalpies -623.887276 Eh
Sum of electronic and thermal Free Energies -623.952661 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3273 2.7071 -1.7802 3.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3474 -86.6660 -101.1660 -3.7137 11.8090 10.8633

JOB |

Energies

Energy Value Units
SCF Done: -624.926500318 Eh

Energy Value Units
HF -624.9265003 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4193 2.4662 -1.6083 3.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8278 -87.4065 -101.6756 -3.8927 11.8569 10.7390

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