GENERAL INFO

Title: /35 35_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474667
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H21BNO5
Calculation type: Geometry optimization Minimum
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: -1229.20279830 Eh

Spin

S^2

S**2 before annihilation = 0.7812

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4378 2.2999 2.2610 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8687 -150.8301 -151.5066 7.6274 -4.8926 3.9903

JOB |

Energies

Energy Value Units
SCF Done: -1229.20279830 Eh
Zero-point correction 0.381765 Eh
Thermal correction to Energy 0.407923 Eh
Thermal correction to Enthalpy 0.408867 Eh
Thermal correction to Gibbs Free Energy 0.320712 Eh
Sum of electronic and zero-point Energies -1228.821034 Eh
Sum of electronic and thermal Energies -1228.794876 Eh
Sum of electronic and thermal Enthalpies -1228.793931 Eh
Sum of electronic and thermal Free Energies -1228.882087 Eh

Spin

S^2

S**2 before annihilation = 0.7812

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4378 2.2999 2.2610 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8687 -150.8301 -151.5066 7.6274 -4.8926 3.9903

JOB |

Energies

Energy Value Units
SCF Done: -1230.54739947 Eh

Energy Value Units
HF -1230.5473995 Eh

Spin

S^2

S**2 before annihilation = 0.7808

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4374 2.1630 2.1406 3.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5806 -151.7509 -151.9496 7.4820 -4.6864 3.6849

Report data Creative Commons License
This HTML file Creative Commons License