GENERAL INFO

Title: /51 51_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475063
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BN2O2
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: -868.669984569 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0297 0.1890 0.4850 2.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1498 -129.9996 -114.9634 8.9243 -6.7845 4.0950

JOB |

Energies

Energy Value Units
SCF Done: -868.669984569 Eh
Zero-point correction 0.353805 Eh
Thermal correction to Energy 0.376234 Eh
Thermal correction to Enthalpy 0.377179 Eh
Thermal correction to Gibbs Free Energy 0.298894 Eh
Sum of electronic and zero-point Energies -868.316179 Eh
Sum of electronic and thermal Energies -868.293750 Eh
Sum of electronic and thermal Enthalpies -868.292806 Eh
Sum of electronic and thermal Free Energies -868.371091 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0297 0.1890 0.4850 2.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1498 -129.9996 -114.9634 8.9243 -6.7845 4.0950

JOB |

Energies

Energy Value Units
SCF Done: -869.615597561 Eh

Energy Value Units
HF -869.6155976 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9774 0.1544 0.5971 2.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9749 -130.6447 -115.9769 8.5260 -6.4170 4.2499

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