GENERAL INFO

Title: /65 65_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475385
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H28BN2O
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: -759.088014770 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7038 0.1768 -0.6434 5.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8038 -105.2453 -118.3137 5.4687 -1.2498 5.5911

JOB |

Energies

Energy Value Units
SCF Done: -759.088014770 Eh
Zero-point correction 0.410919 Eh
Thermal correction to Energy 0.432498 Eh
Thermal correction to Enthalpy 0.433443 Eh
Thermal correction to Gibbs Free Energy 0.360947 Eh
Sum of electronic and zero-point Energies -758.677095 Eh
Sum of electronic and thermal Energies -758.655516 Eh
Sum of electronic and thermal Enthalpies -758.654572 Eh
Sum of electronic and thermal Free Energies -758.727068 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7038 0.1768 -0.6434 5.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8038 -105.2453 -118.3137 5.4687 -1.2498 5.5911

JOB |

Energies

Energy Value Units
SCF Done: -759.907709277 Eh

Energy Value Units
HF -759.9077093 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7611 0.1025 -0.6132 5.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4108 -106.8663 -119.3201 4.9097 -1.3240 5.6151

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