GENERAL INFO

Title: etaconazole_RR_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432415
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: -1777.91766903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2026 2.1173 1.1825 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3397 -133.2225 -138.3101 -8.1820 -4.0396 2.6364

JOB |

Energies

Energy Value Units
SCF Done: -1777.91766903 Eh
Zero-point correction 0.278418 Eh
Thermal correction to Energy 0.297380 Eh
Thermal correction to Enthalpy 0.298324 Eh
Thermal correction to Gibbs Free Energy 0.229117 Eh
Sum of electronic and zero-point Energies -1777.639251 Eh
Sum of electronic and thermal Energies -1777.620289 Eh
Sum of electronic and thermal Enthalpies -1777.619345 Eh
Sum of electronic and thermal Free Energies -1777.688552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2026 2.1173 1.1825 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3397 -133.2225 -138.3101 -8.1820 -4.0396 2.6364

JOB |

Energies

Energy Value Units
SCF Done: -1777.91766903 Eh

Energy Value Units
HF -1777.917669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2026 2.1173 1.1825 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3397 -133.2225 -138.3101 -8.1820 -4.0396 2.6364

JOB |

Energies

Energy Value Units
SCF Done: -1777.91766903 Eh

Energy Value Units
HF -1777.917669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2026 2.1173 1.1825 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3397 -133.2225 -138.3101 -8.1820 -4.0396 2.6364

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.98770312 Eh

Energy Value Units
HF -1777.9877031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1966 2.0474 1.1623 2.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8863 -132.9802 -137.7914 -7.9542 -3.8979 2.4964

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