GENERAL INFO

Title: /96 96_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476089
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: -662.333873224 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7755 -4.3844 1.8580 6.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4895 -98.8250 -94.2014 -6.3347 -2.4719 4.7310

JOB |

Energies

Energy Value Units
SCF Done: -662.333873224 Eh
Zero-point correction 0.341871 Eh
Thermal correction to Energy 0.357536 Eh
Thermal correction to Enthalpy 0.358481 Eh
Thermal correction to Gibbs Free Energy 0.298784 Eh
Sum of electronic and zero-point Energies -661.992002 Eh
Sum of electronic and thermal Energies -661.976337 Eh
Sum of electronic and thermal Enthalpies -661.975393 Eh
Sum of electronic and thermal Free Energies -662.035089 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7755 -4.3844 1.8580 6.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4896 -98.8250 -94.2014 -6.3347 -2.4719 4.7310

JOB |

Energies

Energy Value Units
SCF Done: -663.054652309 Eh

Energy Value Units
HF -663.0546523 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7999 -4.1976 1.9267 5.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5030 -99.2307 -94.5876 -6.0544 -2.2148 4.4957

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