GENERAL INFO

Title: /22 22_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474362
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H17BN3O
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: -959.448551532 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6097 1.3117 0.3716 1.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9864 -123.9901 -140.3854 0.3447 -0.7564 3.5038

JOB |

Energies

Energy Value Units
SCF Done: -959.448551532 Eh
Zero-point correction 0.320094 Eh
Thermal correction to Energy 0.340353 Eh
Thermal correction to Enthalpy 0.341297 Eh
Thermal correction to Gibbs Free Energy 0.268408 Eh
Sum of electronic and zero-point Energies -959.128458 Eh
Sum of electronic and thermal Energies -959.108199 Eh
Sum of electronic and thermal Enthalpies -959.107255 Eh
Sum of electronic and thermal Free Energies -959.180144 Eh

Spin

S^2

S**2 before annihilation = 0.7903

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6097 1.3117 0.3716 1.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9864 -123.9901 -140.3854 0.3447 -0.7564 3.5038

JOB |

Energies

Energy Value Units
SCF Done: -960.475376976 Eh

Energy Value Units
HF -960.475377 Eh

Spin

S^2

S**2 before annihilation = 0.7890

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5355 1.1845 0.2272 1.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8952 -124.3569 -141.9278 0.1449 -0.7198 3.0862

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