GENERAL INFO

Title: /32 32_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474594
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BF3N2O2
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: -1125.69484336 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3304 5.9835 -1.1810 8.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0359 -119.7896 -129.0214 10.0210 -7.1046 -10.1105

JOB |

Energies

Energy Value Units
SCF Done: -1125.69484336 Eh
Zero-point correction 0.283511 Eh
Thermal correction to Energy 0.303769 Eh
Thermal correction to Enthalpy 0.304713 Eh
Thermal correction to Gibbs Free Energy 0.229850 Eh
Sum of electronic and zero-point Energies -1125.411332 Eh
Sum of electronic and thermal Energies -1125.391075 Eh
Sum of electronic and thermal Enthalpies -1125.390131 Eh
Sum of electronic and thermal Free Energies -1125.464994 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3304 5.9835 -1.1810 8.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0359 -119.7895 -129.0213 10.0210 -7.1046 -10.1105

JOB |

Energies

Energy Value Units
SCF Done: -1126.95552911 Eh

Energy Value Units
HF -1126.9555291 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2186 5.9995 -0.9143 8.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9129 -121.0842 -129.5330 10.3391 -6.6606 -10.4158

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