GENERAL INFO

Title: /32 32_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474612
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17BF3N2O4
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: -1315.27768630 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6441 2.8907 -2.0207 7.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2301 -133.8291 -148.6949 -9.4858 -4.0204 -11.9539

JOB |

Energies

Energy Value Units
SCF Done: -1315.27768630 Eh
Zero-point correction 0.320920 Eh
Thermal correction to Energy 0.345652 Eh
Thermal correction to Enthalpy 0.346596 Eh
Thermal correction to Gibbs Free Energy 0.262278 Eh
Sum of electronic and zero-point Energies -1314.956766 Eh
Sum of electronic and thermal Energies -1314.932034 Eh
Sum of electronic and thermal Enthalpies -1314.931090 Eh
Sum of electronic and thermal Free Energies -1315.015408 Eh

Spin

S^2

S**2 before annihilation = 0.7663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6441 2.8907 -2.0207 7.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2300 -133.8291 -148.6949 -9.4858 -4.0204 -11.9539

JOB |

Energies

Energy Value Units
SCF Done: -1316.75875856 Eh

Energy Value Units
HF -1316.7587586 Eh

Spin

S^2

S**2 before annihilation = 0.7665

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6368 2.7926 -2.0231 7.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2528 -134.6147 -150.0440 -9.3998 -3.8697 -12.1177

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