GENERAL INFO

Title: /53 53_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475103
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O2
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: -790.146931789 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1912 -2.4241 -3.3190 5.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7827 -92.2832 -110.2938 5.4992 14.2888 -3.3771

JOB |

Energies

Energy Value Units
SCF Done: -790.146931789 Eh
Zero-point correction 0.300420 Eh
Thermal correction to Energy 0.317949 Eh
Thermal correction to Enthalpy 0.318894 Eh
Thermal correction to Gibbs Free Energy 0.252829 Eh
Sum of electronic and zero-point Energies -789.846511 Eh
Sum of electronic and thermal Energies -789.828982 Eh
Sum of electronic and thermal Enthalpies -789.828038 Eh
Sum of electronic and thermal Free Energies -789.894103 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1912 -2.4241 -3.3190 5.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7828 -92.2831 -110.2938 5.4992 14.2887 -3.3771

JOB |

Energies

Energy Value Units
SCF Done: -791.004647541 Eh

Energy Value Units
HF -791.0046475 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1804 -2.4721 -3.2637 5.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1372 -93.7980 -110.7345 5.7286 14.0701 -3.5487

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