GENERAL INFO

Title: /97 97_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476107
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: -662.342581246 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5441 -3.4155 -0.4603 4.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5841 -99.8816 -90.3080 -10.3778 5.9716 4.6823

JOB |

Energies

Energy Value Units
SCF Done: -662.342581246 Eh
Zero-point correction 0.342872 Eh
Thermal correction to Energy 0.358477 Eh
Thermal correction to Enthalpy 0.359422 Eh
Thermal correction to Gibbs Free Energy 0.299923 Eh
Sum of electronic and zero-point Energies -661.999709 Eh
Sum of electronic and thermal Energies -661.984104 Eh
Sum of electronic and thermal Enthalpies -661.983160 Eh
Sum of electronic and thermal Free Energies -662.042658 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5441 -3.4155 -0.4603 4.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5841 -99.8816 -90.3080 -10.3777 5.9716 4.6823

JOB |

Energies

Energy Value Units
SCF Done: -663.066143514 Eh

Energy Value Units
HF -663.0661435 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5801 -3.2607 -0.2918 4.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6835 -100.3410 -90.8542 -9.9662 5.9315 4.4410

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