GENERAL INFO

Title: /37 38_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474711
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17BN3O
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: -845.196362880 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 2.3493 0.3776 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1823 -117.6152 -118.2193 1.4652 4.9308 0.5124

JOB |

Energies

Energy Value Units
SCF Done: -845.196362880 Eh
Zero-point correction 0.298349 Eh
Thermal correction to Energy 0.317065 Eh
Thermal correction to Enthalpy 0.318009 Eh
Thermal correction to Gibbs Free Energy 0.249671 Eh
Sum of electronic and zero-point Energies -844.898014 Eh
Sum of electronic and thermal Energies -844.879298 Eh
Sum of electronic and thermal Enthalpies -844.878354 Eh
Sum of electronic and thermal Free Energies -844.946692 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 2.3493 0.3776 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1823 -117.6152 -118.2193 1.4652 4.9308 0.5124

JOB |

Energies

Energy Value Units
SCF Done: -846.107015018 Eh

Energy Value Units
HF -846.107015 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4583 2.2036 0.4619 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7211 -118.0116 -119.3333 1.3540 4.7110 0.8375

Report data Creative Commons License
This HTML file Creative Commons License