GENERAL INFO

Title: /31 31_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474591
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BNO2
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: -733.658677964 Eh

Spin

S^2

S**2 before annihilation = 0.8275

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1635 1.3673 -1.3157 4.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7275 -86.6751 -105.1725 -8.6976 -1.7594 2.3979

JOB |

Energies

Energy Value Units
SCF Done: -733.658677964 Eh
Zero-point correction 0.256813 Eh
Thermal correction to Energy 0.272194 Eh
Thermal correction to Enthalpy 0.273138 Eh
Thermal correction to Gibbs Free Energy 0.212001 Eh
Sum of electronic and zero-point Energies -733.401865 Eh
Sum of electronic and thermal Energies -733.386484 Eh
Sum of electronic and thermal Enthalpies -733.385540 Eh
Sum of electronic and thermal Free Energies -733.446677 Eh

Spin

S^2

S**2 before annihilation = 0.8275

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1635 1.3673 -1.3157 4.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7275 -86.6751 -105.1725 -8.6976 -1.7594 2.3979

JOB |

Energies

Energy Value Units
SCF Done: -734.455972052 Eh

Energy Value Units
HF -734.4559721 Eh

Spin

S^2

S**2 before annihilation = 0.8253

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6153 1.3022 -1.2705 4.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5030 -86.8315 -105.7929 -8.5888 -1.8569 2.2520

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