GENERAL INFO

Title: /9 9_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475950
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BF6N4O2
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: -1417.08067740 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1550 0.0362 0.2736 15.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0109 -133.3813 -136.4579 3.3619 3.5174 1.2172

JOB |

Energies

Energy Value Units
SCF Done: -1417.08067740 Eh
Zero-point correction 0.229518 Eh
Thermal correction to Energy 0.252737 Eh
Thermal correction to Enthalpy 0.253681 Eh
Thermal correction to Gibbs Free Energy 0.172074 Eh
Sum of electronic and zero-point Energies -1416.851160 Eh
Sum of electronic and thermal Energies -1416.827940 Eh
Sum of electronic and thermal Enthalpies -1416.826996 Eh
Sum of electronic and thermal Free Energies -1416.908603 Eh

Spin

S^2

S**2 before annihilation = 0.7791

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1550 0.0362 0.2736 15.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0109 -133.3813 -136.4579 3.3619 3.5174 1.2172

JOB |

Energies

Energy Value Units
SCF Done: -1418.70576531 Eh

Energy Value Units
HF -1418.7057653 Eh

Spin

S^2

S**2 before annihilation = 0.7774

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0664 0.0467 0.2493 15.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3817 -134.6972 -137.8825 3.7066 3.8653 1.2880

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