GENERAL INFO

Title: /6 6_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475247
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H13BF6N3O5
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: -1741.96272974 Eh

Spin

S^2

S**2 before annihilation = 0.7735

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2893 -3.8103 -1.4545 12.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4765 -154.3417 -174.5348 15.1852 8.1074 -2.0216

JOB |

Energies

Energy Value Units
SCF Done: -1741.96272974 Eh
Zero-point correction 0.296033 Eh
Thermal correction to Energy 0.325142 Eh
Thermal correction to Enthalpy 0.326086 Eh
Thermal correction to Gibbs Free Energy 0.229920 Eh
Sum of electronic and zero-point Energies -1741.666696 Eh
Sum of electronic and thermal Energies -1741.637588 Eh
Sum of electronic and thermal Enthalpies -1741.636644 Eh
Sum of electronic and thermal Free Energies -1741.732810 Eh

Spin

S^2

S**2 before annihilation = 0.7735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2893 -3.8103 -1.4545 12.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4766 -154.3417 -174.5347 15.1852 8.1074 -2.0216

JOB |

Energies

Energy Value Units
SCF Done: -1743.95353637 Eh

Energy Value Units
HF -1743.9535364 Eh

Spin

S^2

S**2 before annihilation = 0.7718

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2542 -3.9010 -1.5535 12.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7345 -155.5208 -175.8949 15.5973 8.1936 -2.3050

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