GENERAL INFO

Title: /33 33_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474618
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H19BF3N2O2
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: -1204.22649699 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4168 7.6713 -0.8720 9.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7932 -128.4805 -138.9710 5.4332 -8.7112 -9.5466

JOB |

Energies

Energy Value Units
SCF Done: -1204.22649699 Eh
Zero-point correction 0.339391 Eh
Thermal correction to Energy 0.362760 Eh
Thermal correction to Enthalpy 0.363705 Eh
Thermal correction to Gibbs Free Energy 0.282650 Eh
Sum of electronic and zero-point Energies -1203.887106 Eh
Sum of electronic and thermal Energies -1203.863737 Eh
Sum of electronic and thermal Enthalpies -1203.862792 Eh
Sum of electronic and thermal Free Energies -1203.943847 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4168 7.6713 -0.8720 9.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7932 -128.4805 -138.9710 5.4332 -8.7112 -9.5466

JOB |

Energies

Energy Value Units
SCF Done: -1205.56947078 Eh

Energy Value Units
HF -1205.5694708 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3278 7.7457 -0.6299 9.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8228 -130.3303 -139.6071 6.1179 -8.2603 -9.8979

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