GENERAL INFO

Title: etaconazole_RS_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432401
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: -1777.91765206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2405 2.3625 0.7524 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1506 -133.9760 -138.3734 9.1397 3.8492 3.6779

JOB |

Energies

Energy Value Units
SCF Done: -1777.91765206 Eh
Zero-point correction 0.278398 Eh
Thermal correction to Energy 0.297367 Eh
Thermal correction to Enthalpy 0.298311 Eh
Thermal correction to Gibbs Free Energy 0.228556 Eh
Sum of electronic and zero-point Energies -1777.639254 Eh
Sum of electronic and thermal Energies -1777.620285 Eh
Sum of electronic and thermal Enthalpies -1777.619341 Eh
Sum of electronic and thermal Free Energies -1777.689096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2405 2.3625 0.7524 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1506 -133.9760 -138.3734 9.1397 3.8492 3.6779

JOB |

Energies

Energy Value Units
SCF Done: -1777.91765206 Eh

Energy Value Units
HF -1777.9176521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2405 2.3625 0.7524 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1506 -133.9760 -138.3734 9.1397 3.8492 3.6779

JOB |

Energies

Energy Value Units
SCF Done: -1777.91765206 Eh

Energy Value Units
HF -1777.9176521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2405 2.3625 0.7524 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1506 -133.9760 -138.3734 9.1397 3.8492 3.6779

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.98786743 Eh

Energy Value Units
HF -1777.9878674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2327 2.2836 0.7378 2.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7210 -133.7221 -137.8311 8.8990 3.6730 3.4929

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