GENERAL INFO

Title: flusilazole_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432287
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F2N3Si
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1272.52445057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9272 -0.5851 -0.0442 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3063 -149.5684 -125.6266 -1.0004 -4.3219 -2.9163

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Energies

Energy Value Units
SCF Done: -1272.52445057 Eh
Zero-point correction 0.279651 Eh
Thermal correction to Energy 0.299840 Eh
Thermal correction to Enthalpy 0.300785 Eh
Thermal correction to Gibbs Free Energy 0.228140 Eh
Sum of electronic and zero-point Energies -1272.244800 Eh
Sum of electronic and thermal Energies -1272.224610 Eh
Sum of electronic and thermal Enthalpies -1272.223666 Eh
Sum of electronic and thermal Free Energies -1272.296311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9272 -0.5851 -0.0442 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3063 -149.5684 -125.6266 -1.0004 -4.3219 -2.9163

JOB |

Energies

Energy Value Units
SCF Done: -1272.52445057 Eh

Energy Value Units
HF -1272.5244506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9272 -0.5851 -0.0442 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3063 -149.5684 -125.6266 -1.0004 -4.3219 -2.9163

JOB |

Energies

Energy Value Units
SCF Done: -1272.52445057 Eh

Energy Value Units
HF -1272.5244506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9272 -0.5851 -0.0442 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3063 -149.5684 -125.6266 -1.0004 -4.3219 -2.9163

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1272.59655527 Eh

Energy Value Units
HF -1272.5965553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9435 -0.4704 -0.0691 3.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4807 -148.5061 -125.4429 -1.3922 -4.3679 -2.8453

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