GENERAL INFO

Title: /32 32_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474613
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: -1315.24860979 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8142 0.1783 4.8536 6.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7333 -151.3778 -143.3179 11.5939 -4.6016 2.1979

JOB |

Energies

Energy Value Units
SCF Done: -1315.24860979 Eh
Zero-point correction 0.318347 Eh
Thermal correction to Energy 0.343019 Eh
Thermal correction to Enthalpy 0.343963 Eh
Thermal correction to Gibbs Free Energy 0.260313 Eh
Sum of electronic and zero-point Energies -1314.930263 Eh
Sum of electronic and thermal Energies -1314.905591 Eh
Sum of electronic and thermal Enthalpies -1314.904647 Eh
Sum of electronic and thermal Free Energies -1314.988297 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8142 0.1783 4.8536 6.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7333 -151.3778 -143.3179 11.5939 -4.6016 2.1979

JOB |

Energies

Energy Value Units
SCF Done: -1316.72893046 Eh

Energy Value Units
HF -1316.7289305 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7644 0.0910 4.7761 6.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4208 -152.8582 -144.2708 11.7160 -4.2531 2.5035

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