GENERAL INFO

Title: /110 110_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476383
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H33BN3O5
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: -1764.54522188 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0953 -2.2026 -3.0635 4.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3483 -232.4966 -229.0430 -5.3090 5.4468 -8.5725

JOB |

Energies

Energy Value Units
SCF Done: -1764.54522188 Eh
Zero-point correction 0.593616 Eh
Thermal correction to Energy 0.630142 Eh
Thermal correction to Enthalpy 0.631087 Eh
Thermal correction to Gibbs Free Energy 0.520418 Eh
Sum of electronic and zero-point Energies -1763.951606 Eh
Sum of electronic and thermal Energies -1763.915079 Eh
Sum of electronic and thermal Enthalpies -1763.914135 Eh
Sum of electronic and thermal Free Energies -1764.024804 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0953 -2.2026 -3.0635 4.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3484 -232.4966 -229.0430 -5.3091 5.4467 -8.5725

JOB |

Energies

Energy Value Units
SCF Done: -1766.45040607 Eh

Energy Value Units
HF -1766.4504061 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1647 -2.4299 -2.9538 4.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9725 -233.9613 -230.6328 -5.2440 5.3270 -8.8096

Report data Creative Commons License
This HTML file Creative Commons License