GENERAL INFO

Title: /39 39_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474753
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BNO2
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: -619.451566517 Eh

Spin

S^2

S**2 before annihilation = 0.8108

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7213 2.0877 -1.1313 5.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9400 -75.4076 -87.4556 -9.7916 -2.1329 2.0255

JOB |

Energies

Energy Value Units
SCF Done: -619.451566517 Eh
Zero-point correction 0.237433 Eh
Thermal correction to Energy 0.251777 Eh
Thermal correction to Enthalpy 0.252721 Eh
Thermal correction to Gibbs Free Energy 0.193515 Eh
Sum of electronic and zero-point Energies -619.214134 Eh
Sum of electronic and thermal Energies -619.199789 Eh
Sum of electronic and thermal Enthalpies -619.198845 Eh
Sum of electronic and thermal Free Energies -619.258051 Eh

Spin

S^2

S**2 before annihilation = 0.8108

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7213 2.0877 -1.1313 5.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9400 -75.4076 -87.4556 -9.7916 -2.1329 2.0255

JOB |

Energies

Energy Value Units
SCF Done: -620.133318018 Eh

Energy Value Units
HF -620.133318 Eh

Spin

S^2

S**2 before annihilation = 0.8087

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1196 2.0746 -1.0972 5.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5538 -75.7663 -88.1110 -9.7845 -2.2146 1.9332

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