GENERAL INFO

Title: /47 47_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474949
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BN2O
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: -754.262638709 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2659 2.0206 -1.9969 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8403 -107.7523 -104.3306 1.7664 -3.6077 0.6028

JOB |

Energies

Energy Value Units
SCF Done: -754.262638709 Eh
Zero-point correction 0.320458 Eh
Thermal correction to Energy 0.340453 Eh
Thermal correction to Enthalpy 0.341397 Eh
Thermal correction to Gibbs Free Energy 0.267966 Eh
Sum of electronic and zero-point Energies -753.942181 Eh
Sum of electronic and thermal Energies -753.922186 Eh
Sum of electronic and thermal Enthalpies -753.921242 Eh
Sum of electronic and thermal Free Energies -753.994673 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2659 2.0206 -1.9969 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8403 -107.7523 -104.3306 1.7664 -3.6077 0.6028

JOB |

Energies

Energy Value Units
SCF Done: -755.077101429 Eh

Energy Value Units
HF -755.0771014 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0828 1.8031 -1.9448 5.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9201 -109.1662 -105.3247 1.8548 -3.5535 0.8397

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