GENERAL INFO

Title: /9 9_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475941
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BF6N4O5
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: -1719.86453602 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 8.1065 2.4686 9.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8243 -141.3159 -153.1001 -3.5393 -9.5675 4.0636

JOB |

Energies

Energy Value Units
SCF Done: -1719.86453602 Eh
Zero-point correction 0.276812 Eh
Thermal correction to Energy 0.304802 Eh
Thermal correction to Enthalpy 0.305746 Eh
Thermal correction to Gibbs Free Energy 0.213871 Eh
Sum of electronic and zero-point Energies -1719.587724 Eh
Sum of electronic and thermal Energies -1719.559734 Eh
Sum of electronic and thermal Enthalpies -1719.558790 Eh
Sum of electronic and thermal Free Energies -1719.650665 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 8.1065 2.4686 9.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8244 -141.3159 -153.1001 -3.5393 -9.5675 4.0635

JOB |

Energies

Energy Value Units
SCF Done: -1721.83436243 Eh

Energy Value Units
HF -1721.8343624 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5096 7.9957 2.4737 9.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4087 -142.4812 -154.2973 -3.5036 -9.4254 4.1218

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