GENERAL INFO

Title: /14 14_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474185
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BN3O3
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: -878.965559091 Eh

Spin

S^2

S**2 before annihilation = 0.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2090 -2.1031 0.5169 8.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2526 -110.5913 -104.7242 11.9539 -3.4452 9.4132

JOB |

Energies

Energy Value Units
SCF Done: -878.965559091 Eh
Zero-point correction 0.246883 Eh
Thermal correction to Energy 0.264953 Eh
Thermal correction to Enthalpy 0.265897 Eh
Thermal correction to Gibbs Free Energy 0.197685 Eh
Sum of electronic and zero-point Energies -878.718677 Eh
Sum of electronic and thermal Energies -878.700606 Eh
Sum of electronic and thermal Enthalpies -878.699662 Eh
Sum of electronic and thermal Free Energies -878.767874 Eh

Spin

S^2

S**2 before annihilation = 0.7759

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2090 -2.1031 0.5170 8.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2526 -110.5913 -104.7242 11.9539 -3.4451 9.4132

JOB |

Energies

Energy Value Units
SCF Done: -879.934576913 Eh

Energy Value Units
HF -879.9345769 Eh

Spin

S^2

S**2 before annihilation = 0.7728

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3918 -2.0865 0.5981 8.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1564 -111.6955 -105.4175 12.4722 -3.5169 9.7848

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