GENERAL INFO

Title: /11 11_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474126
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: -1325.90640455 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0446 -0.6722 -0.0960 10.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5699 -130.0017 -127.4272 6.0865 10.5372 0.0360

JOB |

Energies

Energy Value Units
SCF Done: -1325.90640455 Eh
Zero-point correction 0.236754 Eh
Thermal correction to Energy 0.258670 Eh
Thermal correction to Enthalpy 0.259615 Eh
Thermal correction to Gibbs Free Energy 0.181721 Eh
Sum of electronic and zero-point Energies -1325.669651 Eh
Sum of electronic and thermal Energies -1325.647734 Eh
Sum of electronic and thermal Enthalpies -1325.646790 Eh
Sum of electronic and thermal Free Energies -1325.724684 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0446 -0.6723 -0.0960 10.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5699 -130.0017 -127.4272 6.0865 10.5372 0.0360

JOB |

Energies

Energy Value Units
SCF Done: -1327.42308225 Eh

Energy Value Units
HF -1327.4230822 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2659 -0.7525 -0.1372 10.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2215 -131.0839 -128.6516 6.2414 10.6065 -0.0848

Report data Creative Commons License
This HTML file Creative Commons License