GENERAL INFO

Title: etaconazole_RS_CONF91_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432398
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: -1777.91718548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 1.1250 -2.7094 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1393 -133.9788 -134.5759 -9.0838 0.1855 -1.7718

JOB |

Energies

Energy Value Units
SCF Done: -1777.91718548 Eh
Zero-point correction 0.278306 Eh
Thermal correction to Energy 0.297342 Eh
Thermal correction to Enthalpy 0.298286 Eh
Thermal correction to Gibbs Free Energy 0.228238 Eh
Sum of electronic and zero-point Energies -1777.638879 Eh
Sum of electronic and thermal Energies -1777.619844 Eh
Sum of electronic and thermal Enthalpies -1777.618900 Eh
Sum of electronic and thermal Free Energies -1777.688948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 1.1250 -2.7094 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1393 -133.9788 -134.5759 -9.0838 0.1855 -1.7718

JOB |

Energies

Energy Value Units
SCF Done: -1777.91718548 Eh

Energy Value Units
HF -1777.9171855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 1.1250 -2.7094 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1393 -133.9788 -134.5759 -9.0838 0.1855 -1.7718

JOB |

Energies

Energy Value Units
SCF Done: -1777.91718548 Eh

Energy Value Units
HF -1777.9171855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 1.1250 -2.7094 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1393 -133.9788 -134.5759 -9.0838 0.1855 -1.7718

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.98719104 Eh

Energy Value Units
HF -1777.987191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9412 1.0766 -2.6415 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6096 -133.5119 -134.3529 -8.8371 0.1754 -1.6373

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