GENERAL INFO

Title: /23 23_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474397
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H19BNO2
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: -1040.63348891 Eh

Spin

S^2

S**2 before annihilation = 0.7847

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 3.2402 -0.7745 3.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2887 -116.6598 -149.2303 -5.8913 6.8387 0.1608

JOB |

Energies

Energy Value Units
SCF Done: -1040.63348891 Eh
Zero-point correction 0.354967 Eh
Thermal correction to Energy 0.375808 Eh
Thermal correction to Enthalpy 0.376752 Eh
Thermal correction to Gibbs Free Energy 0.304039 Eh
Sum of electronic and zero-point Energies -1040.278522 Eh
Sum of electronic and thermal Energies -1040.257681 Eh
Sum of electronic and thermal Enthalpies -1040.256737 Eh
Sum of electronic and thermal Free Energies -1040.329450 Eh

Spin

S^2

S**2 before annihilation = 0.7847

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 3.2402 -0.7745 3.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2887 -116.6598 -149.2303 -5.8913 6.8387 0.1608

JOB |

Energies

Energy Value Units
SCF Done: -1041.74739467 Eh

Energy Value Units
HF -1041.7473947 Eh

Spin

S^2

S**2 before annihilation = 0.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4168 3.4393 -0.8618 3.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6433 -116.8496 -150.2506 -6.7437 7.2447 0.2024

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