GENERAL INFO

Title: /17 17_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474257
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H17BN3O2
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: -1072.66666260 Eh

Spin

S^2

S**2 before annihilation = 0.7872

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8905 0.5079 -0.9125 5.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7438 -126.4993 -147.8924 -3.5232 6.6224 0.5292

JOB |

Energies

Energy Value Units
SCF Done: -1072.66666260 Eh
Zero-point correction 0.330838 Eh
Thermal correction to Energy 0.352801 Eh
Thermal correction to Enthalpy 0.353745 Eh
Thermal correction to Gibbs Free Energy 0.276634 Eh
Sum of electronic and zero-point Energies -1072.335825 Eh
Sum of electronic and thermal Energies -1072.313861 Eh
Sum of electronic and thermal Enthalpies -1072.312917 Eh
Sum of electronic and thermal Free Energies -1072.390028 Eh

Spin

S^2

S**2 before annihilation = 0.7872

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8905 0.5079 -0.9125 5.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7438 -126.4993 -147.8924 -3.5232 6.6224 0.5292

JOB |

Energies

Energy Value Units
SCF Done: -1073.82118756 Eh

Energy Value Units
HF -1073.8211876 Eh

Spin

S^2

S**2 before annihilation = 0.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1358 0.3901 -0.9909 6.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4479 -126.3805 -149.1258 -3.5362 6.5679 0.1949

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