GENERAL INFO

Title: /109 109_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476372
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H27BN3O2
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: -1078.66415509 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7801 3.2375 2.7895 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9295 -155.3815 -150.8266 2.6972 -1.0413 -0.5201

JOB |

Energies

Energy Value Units
SCF Done: -1078.66415509 Eh
Zero-point correction 0.444550 Eh
Thermal correction to Energy 0.467477 Eh
Thermal correction to Enthalpy 0.468421 Eh
Thermal correction to Gibbs Free Energy 0.393466 Eh
Sum of electronic and zero-point Energies -1078.219605 Eh
Sum of electronic and thermal Energies -1078.196678 Eh
Sum of electronic and thermal Enthalpies -1078.195734 Eh
Sum of electronic and thermal Free Energies -1078.270689 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7801 3.2375 2.7895 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9295 -155.3815 -150.8266 2.6972 -1.0413 -0.5201

JOB |

Energies

Energy Value Units
SCF Done: -1079.82330374 Eh

Energy Value Units
HF -1079.8233037 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6955 3.3299 2.5536 4.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7110 -155.8812 -151.8178 2.0977 -0.9681 -0.1571

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