GENERAL INFO

Title: /6 6_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475251
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H11BF6N3O3
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - 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: -1552.35964754 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7549 -3.4354 1.1598 15.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4062 -150.2161 -154.8241 8.4555 -2.4940 3.3709

JOB |

Energies

Energy Value Units
SCF Done: -1552.35964754 Eh
Zero-point correction 0.257142 Eh
Thermal correction to Energy 0.282590 Eh
Thermal correction to Enthalpy 0.283534 Eh
Thermal correction to Gibbs Free Energy 0.195936 Eh
Sum of electronic and zero-point Energies -1552.102506 Eh
Sum of electronic and thermal Energies -1552.077057 Eh
Sum of electronic and thermal Enthalpies -1552.076113 Eh
Sum of electronic and thermal Free Energies -1552.163712 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7549 -3.4354 1.1598 15.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4062 -150.2161 -154.8241 8.4555 -2.4940 3.3709

JOB |

Energies

Energy Value Units
SCF Done: -1554.13150334 Eh

Energy Value Units
HF -1554.1315033 Eh

Spin

S^2

S**2 before annihilation = 0.7749

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0167 -3.3351 1.1423 15.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5561 -151.5640 -156.2377 9.0460 -2.7225 3.7136

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