GENERAL INFO

Title: /88 88_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475906
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3O
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: -579.941543859 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7451 -2.3356 -1.1489 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5942 -78.7913 -78.5345 -3.3163 -1.5045 -4.0268

JOB |

Energies

Energy Value Units
SCF Done: -579.941543859 Eh
Zero-point correction 0.283123 Eh
Thermal correction to Energy 0.298689 Eh
Thermal correction to Enthalpy 0.299633 Eh
Thermal correction to Gibbs Free Energy 0.238059 Eh
Sum of electronic and zero-point Energies -579.658421 Eh
Sum of electronic and thermal Energies -579.642855 Eh
Sum of electronic and thermal Enthalpies -579.641911 Eh
Sum of electronic and thermal Free Energies -579.703485 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7451 -2.3356 -1.1489 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5942 -78.7913 -78.5345 -3.3162 -1.5045 -4.0268

JOB |

Energies

Energy Value Units
SCF Done: -580.581263440 Eh

Energy Value Units
HF -580.5812634 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4615 -2.2773 -1.2456 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9480 -79.7752 -79.3741 -3.0847 -1.3522 -4.0846

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