GENERAL INFO

Title: etaconazole_RS_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432402
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: -1777.91838711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2763 1.3702 1.7481 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3188 -139.5916 -131.3773 5.8511 5.5149 1.8841

JOB |

Energies

Energy Value Units
SCF Done: -1777.91838711 Eh
Zero-point correction 0.278460 Eh
Thermal correction to Energy 0.297390 Eh
Thermal correction to Enthalpy 0.298334 Eh
Thermal correction to Gibbs Free Energy 0.229138 Eh
Sum of electronic and zero-point Energies -1777.639927 Eh
Sum of electronic and thermal Energies -1777.620997 Eh
Sum of electronic and thermal Enthalpies -1777.620053 Eh
Sum of electronic and thermal Free Energies -1777.689250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2763 1.3702 1.7481 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3188 -139.5916 -131.3773 5.8511 5.5149 1.8841

JOB |

Energies

Energy Value Units
SCF Done: -1777.91838711 Eh

Energy Value Units
HF -1777.9183871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2763 1.3702 1.7481 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3188 -139.5916 -131.3773 5.8511 5.5149 1.8841

JOB |

Energies

Energy Value Units
SCF Done: -1777.91838711 Eh

Energy Value Units
HF -1777.9183871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2763 1.3702 1.7481 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3188 -139.5916 -131.3773 5.8511 5.5149 1.8841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.98843379 Eh

Energy Value Units
HF -1777.9884338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2683 1.3390 1.6907 2.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8416 -138.9970 -131.2389 5.7482 5.2936 1.8113

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