GENERAL INFO

Title: /11 11_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474119
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BF6N3O2
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: -1439.14085275 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8354 -1.0337 2.0962 12.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8583 -141.6027 -141.4952 0.9080 -0.8880 -6.7178

JOB |

Energies

Energy Value Units
SCF Done: -1439.14085275 Eh
Zero-point correction 0.248366 Eh
Thermal correction to Energy 0.270991 Eh
Thermal correction to Enthalpy 0.271935 Eh
Thermal correction to Gibbs Free Energy 0.192931 Eh
Sum of electronic and zero-point Energies -1438.892487 Eh
Sum of electronic and thermal Energies -1438.869862 Eh
Sum of electronic and thermal Enthalpies -1438.868918 Eh
Sum of electronic and thermal Free Energies -1438.947922 Eh

Spin

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8354 -1.0337 2.0962 12.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8583 -141.6028 -141.4952 0.9080 -0.8880 -6.7178

JOB |

Energies

Energy Value Units
SCF Done: -1440.78406057 Eh

Energy Value Units
HF -1440.7840606 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9756 -0.9365 2.1078 12.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5531 -142.6788 -142.4237 0.2885 -1.1164 -6.9409

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