GENERAL INFO

Title: flusilazole_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432300
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: -1272.50704695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3955 -1.6019 3.9626 4.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4893 -142.1729 -131.8404 4.1837 -8.0921 2.3325

JOB |

Energies

Energy Value Units
SCF Done: -1272.50704695 Eh
Zero-point correction 0.279796 Eh
Thermal correction to Energy 0.300144 Eh
Thermal correction to Enthalpy 0.301088 Eh
Thermal correction to Gibbs Free Energy 0.226454 Eh
Sum of electronic and zero-point Energies -1272.227251 Eh
Sum of electronic and thermal Energies -1272.206903 Eh
Sum of electronic and thermal Enthalpies -1272.205958 Eh
Sum of electronic and thermal Free Energies -1272.280593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3955 -1.6019 3.9626 4.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4893 -142.1729 -131.8404 4.1837 -8.0921 2.3325

JOB |

Energies

Energy Value Units
SCF Done: -1272.50704695 Eh

Energy Value Units
HF -1272.5070469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3955 -1.6019 3.9626 4.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4893 -142.1729 -131.8404 4.1836 -8.0921 2.3325

JOB |

Energies

Energy Value Units
SCF Done: -1272.50704695 Eh

Energy Value Units
HF -1272.5070469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3955 -1.6019 3.9626 4.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4893 -142.1729 -131.8404 4.1837 -8.0921 2.3325

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.58083123 Eh

Energy Value Units
HF -1272.5808312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 -1.6400 3.7983 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7179 -141.6669 -131.4241 4.0804 -7.7923 2.4497

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