GENERAL INFO

Title: etaconazole_RS_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432400
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15Cl2N3O2
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: -1777.91758022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3485 -1.7879 -2.0479 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6713 -148.8325 -135.9652 4.3643 -5.0554 2.6080

JOB |

Energies

Energy Value Units
SCF Done: -1777.91758022 Eh
Zero-point correction 0.278227 Eh
Thermal correction to Energy 0.297333 Eh
Thermal correction to Enthalpy 0.298277 Eh
Thermal correction to Gibbs Free Energy 0.227774 Eh
Sum of electronic and zero-point Energies -1777.639353 Eh
Sum of electronic and thermal Energies -1777.620248 Eh
Sum of electronic and thermal Enthalpies -1777.619303 Eh
Sum of electronic and thermal Free Energies -1777.689806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3485 -1.7879 -2.0479 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6713 -148.8325 -135.9652 4.3643 -5.0554 2.6080

JOB |

Energies

Energy Value Units
SCF Done: -1777.91758022 Eh

Energy Value Units
HF -1777.9175802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3485 -1.7879 -2.0479 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6713 -148.8325 -135.9652 4.3643 -5.0554 2.6080

JOB |

Energies

Energy Value Units
SCF Done: -1777.91758022 Eh

Energy Value Units
HF -1777.9175802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3485 -1.7879 -2.0479 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6713 -148.8325 -135.9652 4.3643 -5.0554 2.6080

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.98758248 Eh

Energy Value Units
HF -1777.9875825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2800 -1.7117 -1.9791 5.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5341 -148.1302 -135.7002 4.2273 -4.8805 2.5225

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