GENERAL INFO

Title: /33 33_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474622
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BF3N2O
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: -1090.96799039 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4820 1.7726 -1.5578 8.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9995 -124.7327 -122.5660 1.5595 1.5093 0.2887

JOB |

Energies

Energy Value Units
SCF Done: -1090.96799039 Eh
Zero-point correction 0.326017 Eh
Thermal correction to Energy 0.349428 Eh
Thermal correction to Enthalpy 0.350372 Eh
Thermal correction to Gibbs Free Energy 0.268335 Eh
Sum of electronic and zero-point Energies -1090.641973 Eh
Sum of electronic and thermal Energies -1090.618562 Eh
Sum of electronic and thermal Enthalpies -1090.617618 Eh
Sum of electronic and thermal Free Energies -1090.699655 Eh

Spin

S^2

S**2 before annihilation = 0.7608

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4820 1.7726 -1.5578 8.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9995 -124.7327 -122.5660 1.5595 1.5093 0.2887

JOB |

Energies

Energy Value Units
SCF Done: -1092.18561692 Eh

Energy Value Units
HF -1092.1856169 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3818 1.5593 -1.4889 8.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0284 -126.2135 -123.4617 1.8468 1.6359 0.4969

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