GENERAL INFO

Title: /41 41_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474816
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H19BNO
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: -584.788324432 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0234 1.9843 -0.1461 7.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8455 -90.8730 -82.9310 -5.7552 -0.3717 5.8201

JOB |

Energies

Energy Value Units
SCF Done: -584.788324432 Eh
Zero-point correction 0.285236 Eh
Thermal correction to Energy 0.300768 Eh
Thermal correction to Enthalpy 0.301712 Eh
Thermal correction to Gibbs Free Energy 0.240934 Eh
Sum of electronic and zero-point Energies -584.503088 Eh
Sum of electronic and thermal Energies -584.487556 Eh
Sum of electronic and thermal Enthalpies -584.486612 Eh
Sum of electronic and thermal Free Energies -584.547390 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0234 1.9843 -0.1461 7.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8454 -90.8730 -82.9310 -5.7552 -0.3717 5.8201

JOB |

Energies

Energy Value Units
SCF Done: -585.421843929 Eh

Energy Value Units
HF -585.4218439 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9513 1.8095 -0.2128 7.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0868 -91.9069 -83.2847 -5.2247 -0.5142 5.7682

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