GENERAL INFO

Title: /107 107_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476332
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H23BN3O
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: -1039.20067676 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8219 1.5925 -1.6572 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0033 -154.9273 -142.7305 1.9290 -2.2394 1.4181

JOB |

Energies

Energy Value Units
SCF Done: -1039.20067676 Eh
Zero-point correction 0.400577 Eh
Thermal correction to Energy 0.422652 Eh
Thermal correction to Enthalpy 0.423596 Eh
Thermal correction to Gibbs Free Energy 0.346345 Eh
Sum of electronic and zero-point Energies -1038.800100 Eh
Sum of electronic and thermal Energies -1038.778025 Eh
Sum of electronic and thermal Enthalpies -1038.777081 Eh
Sum of electronic and thermal Free Energies -1038.854332 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8219 1.5925 -1.6572 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0034 -154.9273 -142.7305 1.9290 -2.2394 1.4181

JOB |

Energies

Energy Value Units
SCF Done: -1040.30862782 Eh

Energy Value Units
HF -1040.3086278 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8365 1.5719 -1.6393 2.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5309 -155.2976 -143.1652 2.1238 -2.4263 1.4490

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