GENERAL INFO

Title: /1 1_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474055
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H11BN5O3
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: -1063.21649156 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3678 -5.6460 -1.2891 14.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8460 -145.5060 -139.3137 1.3984 4.6513 1.7029

JOB |

Energies

Energy Value Units
SCF Done: -1063.21649156 Eh
Zero-point correction 0.244740 Eh
Thermal correction to Energy 0.265704 Eh
Thermal correction to Enthalpy 0.266648 Eh
Thermal correction to Gibbs Free Energy 0.192454 Eh
Sum of electronic and zero-point Energies -1062.971751 Eh
Sum of electronic and thermal Energies -1062.950788 Eh
Sum of electronic and thermal Enthalpies -1062.949844 Eh
Sum of electronic and thermal Free Energies -1063.024038 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3678 -5.6460 -1.2891 14.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8460 -145.5060 -139.3137 1.3984 4.6513 1.7029

JOB |

Energies

Energy Value Units
SCF Done: -1064.38706519 Eh

Energy Value Units
HF -1064.3870652 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7130 -5.7064 -1.3274 14.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0432 -147.0602 -140.4223 1.1349 4.6859 1.7197

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