GENERAL INFO

Title: /33 33_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474623
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: -1090.98169334 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2554 3.9758 2.2156 9.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5981 -120.0986 -122.0457 -11.5341 0.2287 -2.8860

JOB |

Energies

Energy Value Units
SCF Done: -1090.98169334 Eh
Zero-point correction 0.328070 Eh
Thermal correction to Energy 0.350090 Eh
Thermal correction to Enthalpy 0.351034 Eh
Thermal correction to Gibbs Free Energy 0.272926 Eh
Sum of electronic and zero-point Energies -1090.653624 Eh
Sum of electronic and thermal Energies -1090.631604 Eh
Sum of electronic and thermal Enthalpies -1090.630659 Eh
Sum of electronic and thermal Free Energies -1090.708767 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2554 3.9758 2.2156 9.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5981 -120.0986 -122.0457 -11.5341 0.2287 -2.8860

JOB |

Energies

Energy Value Units
SCF Done: -1092.19550362 Eh

Energy Value Units
HF -1092.1955036 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0732 3.8788 2.0371 9.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3403 -120.7454 -123.0611 -11.7054 0.6463 -2.7951

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