GENERAL INFO

Title: /96 96_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476090
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H23BNO2
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: -662.278583341 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0516 -7.3900 1.0812 7.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4030 -108.9882 -93.1020 -5.5782 -2.5556 0.0388

JOB |

Energies

Energy Value Units
SCF Done: -662.278583341 Eh
Zero-point correction 0.338202 Eh
Thermal correction to Energy 0.355784 Eh
Thermal correction to Enthalpy 0.356728 Eh
Thermal correction to Gibbs Free Energy 0.290641 Eh
Sum of electronic and zero-point Energies -661.940381 Eh
Sum of electronic and thermal Energies -661.922800 Eh
Sum of electronic and thermal Enthalpies -661.921855 Eh
Sum of electronic and thermal Free Energies -661.987943 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0516 -7.3900 1.0812 7.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4030 -108.9882 -93.1020 -5.5782 -2.5556 0.0388

JOB |

Energies

Energy Value Units
SCF Done: -663.004605930 Eh

Energy Value Units
HF -663.0046059 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1254 -7.1848 1.0934 7.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3714 -109.4967 -93.7789 -5.4696 -2.6343 -0.0200

Report data Creative Commons License
This HTML file Creative Commons License