GENERAL INFO

Title: /6 6_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475250
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: -1552.35292430 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0764 -4.7127 -0.4596 12.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8988 -148.5650 -155.5241 3.5715 0.2368 1.7770

JOB |

Energies

Energy Value Units
SCF Done: -1552.35292430 Eh
Zero-point correction 0.258125 Eh
Thermal correction to Energy 0.282578 Eh
Thermal correction to Enthalpy 0.283522 Eh
Thermal correction to Gibbs Free Energy 0.200464 Eh
Sum of electronic and zero-point Energies -1552.094799 Eh
Sum of electronic and thermal Energies -1552.070346 Eh
Sum of electronic and thermal Enthalpies -1552.069402 Eh
Sum of electronic and thermal Free Energies -1552.152460 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0764 -4.7127 -0.4596 12.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8988 -148.5650 -155.5241 3.5715 0.2368 1.7770

JOB |

Energies

Energy Value Units
SCF Done: -1554.12207544 Eh

Energy Value Units
HF -1554.1220754 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2544 -4.6560 -0.4969 13.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6484 -149.3477 -156.6736 4.1209 -0.1677 1.9996

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