GENERAL INFO

Title: /28 28_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474494
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BN2O
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: -905.360743856 Eh

Spin

S^2

S**2 before annihilation = 0.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7544 0.7755 -1.7582 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7154 -119.0571 -137.8638 6.2388 -16.0662 5.4969

JOB |

Energies

Energy Value Units
SCF Done: -905.360743856 Eh
Zero-point correction 0.326958 Eh
Thermal correction to Energy 0.347078 Eh
Thermal correction to Enthalpy 0.348022 Eh
Thermal correction to Gibbs Free Energy 0.275075 Eh
Sum of electronic and zero-point Energies -905.033785 Eh
Sum of electronic and thermal Energies -905.013666 Eh
Sum of electronic and thermal Enthalpies -905.012722 Eh
Sum of electronic and thermal Free Energies -905.085669 Eh

Spin

S^2

S**2 before annihilation = 0.7661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7544 0.7755 -1.7582 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7154 -119.0571 -137.8638 6.2388 -16.0662 5.4969

JOB |

Energies

Energy Value Units
SCF Done: -906.329647162 Eh

Energy Value Units
HF -906.3296472 Eh

Spin

S^2

S**2 before annihilation = 0.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6422 0.8302 -1.7261 5.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3530 -119.9458 -138.5642 6.2897 -15.6956 5.7221

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