GENERAL INFO

Title: /39 39_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474757
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BNO
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: -506.237105895 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4521 -3.5932 -1.6457 5.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0911 -72.1196 -74.0730 -1.0650 1.2986 -7.5563

JOB |

Energies

Energy Value Units
SCF Done: -506.237105895 Eh
Zero-point correction 0.228602 Eh
Thermal correction to Energy 0.241283 Eh
Thermal correction to Enthalpy 0.242227 Eh
Thermal correction to Gibbs Free Energy 0.187656 Eh
Sum of electronic and zero-point Energies -506.008504 Eh
Sum of electronic and thermal Energies -505.995823 Eh
Sum of electronic and thermal Enthalpies -505.994879 Eh
Sum of electronic and thermal Free Energies -506.049450 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4521 -3.5932 -1.6457 5.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0911 -72.1196 -74.0730 -1.0650 1.2986 -7.5563

JOB |

Energies

Energy Value Units
SCF Done: -506.787028422 Eh

Energy Value Units
HF -506.7870284 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4796 -3.4054 -1.6043 5.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8765 -72.6787 -74.3189 -0.5807 1.5590 -7.5207

Report data Creative Commons License
This HTML file Creative Commons License