GENERAL INFO

Title: flusilazole_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432297
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

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 -0.5722 0.1728 2.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8013 -144.9383 -129.0492 -0.5454 -2.7957 -2.0890

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820637 Eh
Zero-point correction 0.280199 Eh
Thermal correction to Energy 0.300339 Eh
Thermal correction to Enthalpy 0.301284 Eh
Thermal correction to Gibbs Free Energy 0.228796 Eh
Sum of electronic and zero-point Energies -1272.228007 Eh
Sum of electronic and thermal Energies -1272.207867 Eh
Sum of electronic and thermal Enthalpies -1272.206923 Eh
Sum of electronic and thermal Free Energies -1272.279410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 -0.5722 0.1728 2.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8013 -144.9383 -129.0492 -0.5454 -2.7957 -2.0890

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820637 Eh

Energy Value Units
HF -1272.5082064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 -0.5722 0.1729 2.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8013 -144.9383 -129.0492 -0.5454 -2.7957 -2.0890

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820637 Eh

Energy Value Units
HF -1272.5082064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 -0.5722 0.1729 2.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8013 -144.9383 -129.0492 -0.5454 -2.7957 -2.0890

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.58210514 Eh

Energy Value Units
HF -1272.5821051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6388 -0.4804 0.1527 2.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1201 -143.9128 -128.8463 -0.8482 -2.8594 -2.0253

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