GENERAL INFO

Title: /11 11_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474125
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H11BF6N3O
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: -1325.89833613 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8710 -0.3269 -0.2092 8.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4684 -131.9154 -130.3932 8.3931 8.7926 -0.2478

JOB |

Energies

Energy Value Units
SCF Done: -1325.89833613 Eh
Zero-point correction 0.236753 Eh
Thermal correction to Energy 0.257959 Eh
Thermal correction to Enthalpy 0.258903 Eh
Thermal correction to Gibbs Free Energy 0.183528 Eh
Sum of electronic and zero-point Energies -1325.661583 Eh
Sum of electronic and thermal Energies -1325.640377 Eh
Sum of electronic and thermal Enthalpies -1325.639433 Eh
Sum of electronic and thermal Free Energies -1325.714808 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8710 -0.3269 -0.2092 8.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4684 -131.9154 -130.3932 8.3931 8.7926 -0.2478

JOB |

Energies

Energy Value Units
SCF Done: -1327.41186969 Eh

Energy Value Units
HF -1327.4118697 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9530 -0.3475 -0.1339 8.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7029 -132.6613 -131.5907 8.3130 8.7719 -0.4273

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