GENERAL INFO

Title: /11 11_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474116
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: -1628.74735093 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7837 -0.7982 2.0078 10.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0850 -152.0205 -142.7107 10.0930 7.2601 4.2730

JOB |

Energies

Energy Value Units
SCF Done: -1628.74735093 Eh
Zero-point correction 0.286492 Eh
Thermal correction to Energy 0.313511 Eh
Thermal correction to Enthalpy 0.314455 Eh
Thermal correction to Gibbs Free Energy 0.223665 Eh
Sum of electronic and zero-point Energies -1628.460858 Eh
Sum of electronic and thermal Energies -1628.433840 Eh
Sum of electronic and thermal Enthalpies -1628.432896 Eh
Sum of electronic and thermal Free Energies -1628.523686 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7837 -0.7982 2.0078 10.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0850 -152.0205 -142.7107 10.0930 7.2601 4.2730

JOB |

Energies

Energy Value Units
SCF Done: -1630.61037316 Eh

Energy Value Units
HF -1630.6103732 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8013 -0.8682 1.8820 10.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0614 -153.4258 -143.3880 10.2997 7.7022 4.7513

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