GENERAL INFO

Title: /3 3_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474532
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H10BN6O3
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: -1041.18844385 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4308 -4.0370 2.0350 16.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8892 -141.4483 -133.2313 -6.6580 3.6951 -8.0847

JOB |

Energies

Energy Value Units
SCF Done: -1041.18844385 Eh
Zero-point correction 0.227278 Eh
Thermal correction to Energy 0.248702 Eh
Thermal correction to Enthalpy 0.249646 Eh
Thermal correction to Gibbs Free Energy 0.171705 Eh
Sum of electronic and zero-point Energies -1040.961165 Eh
Sum of electronic and thermal Energies -1040.939742 Eh
Sum of electronic and thermal Enthalpies -1040.938798 Eh
Sum of electronic and thermal Free Energies -1041.016738 Eh

Spin

S^2

S**2 before annihilation = 0.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4308 -4.0370 2.0350 16.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8892 -141.4483 -133.2314 -6.6580 3.6951 -8.0847

JOB |

Energies

Energy Value Units
SCF Done: -1042.34283262 Eh

Energy Value Units
HF -1042.3428326 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7111 -4.1247 2.0204 16.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9117 -143.1626 -134.5326 -6.7335 3.6637 -8.5178

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