GENERAL INFO

Title: etaconazole_RR_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432417
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: -1777.91824080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8395 1.9357 -1.0030 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3934 -134.8968 -135.2905 5.2489 -2.6507 -4.4657

JOB |

Energies

Energy Value Units
SCF Done: -1777.91824080 Eh
Zero-point correction 0.278579 Eh
Thermal correction to Energy 0.297406 Eh
Thermal correction to Enthalpy 0.298350 Eh
Thermal correction to Gibbs Free Energy 0.229625 Eh
Sum of electronic and zero-point Energies -1777.639662 Eh
Sum of electronic and thermal Energies -1777.620835 Eh
Sum of electronic and thermal Enthalpies -1777.619891 Eh
Sum of electronic and thermal Free Energies -1777.688616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8395 1.9357 -1.0030 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3934 -134.8968 -135.2905 5.2489 -2.6507 -4.4657

JOB |

Energies

Energy Value Units
SCF Done: -1777.91824080 Eh

Energy Value Units
HF -1777.9182408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8395 1.9357 -1.0030 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3934 -134.8968 -135.2905 5.2489 -2.6507 -4.4657

JOB |

Energies

Energy Value Units
SCF Done: -1777.91824080 Eh

Energy Value Units
HF -1777.9182408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8395 1.9357 -1.0030 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3934 -134.8968 -135.2905 5.2489 -2.6507 -4.4657

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.98822893 Eh

Energy Value Units
HF -1777.9882289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8184 1.8691 -0.9632 2.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9009 -134.5487 -134.9036 5.0733 -2.4779 -4.2364

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