GENERAL INFO

Title: /11 11_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474117
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BF6N3O4
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: -1628.68454683 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1012 -5.0456 -1.0668 11.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2941 -166.2193 -159.0010 -13.2334 7.2854 -6.0904

JOB |

Energies

Energy Value Units
SCF Done: -1628.68454683 Eh
Zero-point correction 0.283177 Eh
Thermal correction to Energy 0.310475 Eh
Thermal correction to Enthalpy 0.311419 Eh
Thermal correction to Gibbs Free Energy 0.220417 Eh
Sum of electronic and zero-point Energies -1628.401370 Eh
Sum of electronic and thermal Energies -1628.374072 Eh
Sum of electronic and thermal Enthalpies -1628.373128 Eh
Sum of electronic and thermal Free Energies -1628.464130 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1012 -5.0456 -1.0668 11.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2941 -166.2193 -159.0010 -13.2334 7.2854 -6.0904

JOB |

Energies

Energy Value Units
SCF Done: -1630.54763440 Eh

Energy Value Units
HF -1630.5476344 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0904 -5.2263 -1.1748 11.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9938 -168.1740 -160.0345 -13.3909 6.9877 -6.2535

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