GENERAL INFO

Title: /97 97_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476108
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: -662.287720956 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7263 -5.7851 -0.5485 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9515 -112.0365 -90.7253 -11.7302 4.7311 0.8311

JOB |

Energies

Energy Value Units
SCF Done: -662.287720956 Eh
Zero-point correction 0.339226 Eh
Thermal correction to Energy 0.356738 Eh
Thermal correction to Enthalpy 0.357682 Eh
Thermal correction to Gibbs Free Energy 0.291705 Eh
Sum of electronic and zero-point Energies -661.948495 Eh
Sum of electronic and thermal Energies -661.930983 Eh
Sum of electronic and thermal Enthalpies -661.930039 Eh
Sum of electronic and thermal Free Energies -661.996016 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7263 -5.7851 -0.5485 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9515 -112.0365 -90.7253 -11.7302 4.7311 0.8311

JOB |

Energies

Energy Value Units
SCF Done: -663.016566773 Eh

Energy Value Units
HF -663.0165668 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7666 -5.6368 -0.4616 5.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1170 -112.5587 -91.5357 -11.4307 4.4105 0.7389

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