GENERAL INFO

Title: /9 9_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475944
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H10BF6N4O3
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: -1530.33305660 Eh

Spin

S^2

S**2 before annihilation = 0.7742

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3274 7.5580 0.2558 11.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4340 -117.4038 -142.1210 6.5406 0.6427 -9.0112

JOB |

Energies

Energy Value Units
SCF Done: -1530.33305660 Eh
Zero-point correction 0.240908 Eh
Thermal correction to Energy 0.265321 Eh
Thermal correction to Enthalpy 0.266266 Eh
Thermal correction to Gibbs Free Energy 0.183121 Eh
Sum of electronic and zero-point Energies -1530.092148 Eh
Sum of electronic and thermal Energies -1530.067735 Eh
Sum of electronic and thermal Enthalpies -1530.066791 Eh
Sum of electronic and thermal Free Energies -1530.149936 Eh

Spin

S^2

S**2 before annihilation = 0.7742

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3274 7.5580 0.2558 11.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4340 -117.4038 -142.1210 6.5406 0.6427 -9.0112

JOB |

Energies

Energy Value Units
SCF Done: -1532.08356199 Eh

Energy Value Units
HF -1532.083562 Eh

Spin

S^2

S**2 before annihilation = 0.7727

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2875 7.5352 0.3144 11.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8093 -118.3671 -143.0462 6.9582 0.6173 -9.3055

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