GENERAL INFO

Title: flusilazole_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432298
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: -1272.50820632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 -0.5714 0.1727 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8021 -144.9411 -129.0436 -0.5461 -2.7993 -2.0867

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820632 Eh
Zero-point correction 0.280199 Eh
Thermal correction to Energy 0.300341 Eh
Thermal correction to Enthalpy 0.301285 Eh
Thermal correction to Gibbs Free Energy 0.228780 Eh
Sum of electronic and zero-point Energies -1272.228008 Eh
Sum of electronic and thermal Energies -1272.207865 Eh
Sum of electronic and thermal Enthalpies -1272.206921 Eh
Sum of electronic and thermal Free Energies -1272.279427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 -0.5714 0.1727 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8021 -144.9411 -129.0436 -0.5461 -2.7993 -2.0867

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820632 Eh

Energy Value Units
HF -1272.5082063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 -0.5714 0.1727 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8021 -144.9411 -129.0436 -0.5461 -2.7993 -2.0867

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820632 Eh

Energy Value Units
HF -1272.5082063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 -0.5714 0.1727 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8021 -144.9411 -129.0436 -0.5461 -2.7993 -2.0867

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.58210742 Eh

Energy Value Units
HF -1272.5821074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6392 -0.4796 0.1525 2.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1209 -143.9154 -128.8410 -0.8490 -2.8628 -2.0231

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