GENERAL INFO

Title: flusilazole_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432299
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: -1272.50820638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6553 -0.5723 0.1730 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7986 -144.9412 -129.0515 0.5447 2.7917 -2.0829

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820638 Eh
Zero-point correction 0.280199 Eh
Thermal correction to Energy 0.300339 Eh
Thermal correction to Enthalpy 0.301283 Eh
Thermal correction to Gibbs Free Energy 0.228792 Eh
Sum of electronic and zero-point Energies -1272.228008 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 -1272.279414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6553 -0.5723 0.1730 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7986 -144.9412 -129.0515 0.5447 2.7917 -2.0829

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820638 Eh

Energy Value Units
HF -1272.5082064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6553 -0.5723 0.1730 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7986 -144.9412 -129.0515 0.5447 2.7917 -2.0829

JOB |

Energies

Energy Value Units
SCF Done: -1272.50820638 Eh

Energy Value Units
HF -1272.5082064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6553 -0.5723 0.1730 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7986 -144.9412 -129.0515 0.5447 2.7917 -2.0829

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.58210464 Eh

Energy Value Units
HF -1272.5821046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6383 -0.4804 0.1528 2.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1178 -143.9155 -128.8485 0.8476 2.8556 -2.0196

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