GENERAL INFO

Title: ipconazole_RRR_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432208
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24ClN3O
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: -1400.37404186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4673 0.0077 -2.1259 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0281 -149.6881 -140.8029 -3.5673 -1.9586 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -1400.37404186 Eh
Zero-point correction 0.398680 Eh
Thermal correction to Energy 0.420063 Eh
Thermal correction to Enthalpy 0.421008 Eh
Thermal correction to Gibbs Free Energy 0.346899 Eh
Sum of electronic and zero-point Energies -1399.975362 Eh
Sum of electronic and thermal Energies -1399.953978 Eh
Sum of electronic and thermal Enthalpies -1399.953034 Eh
Sum of electronic and thermal Free Energies -1400.027143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4673 0.0077 -2.1259 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0281 -149.6881 -140.8029 -3.5673 -1.9586 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -1400.37404186 Eh

Energy Value Units
HF -1400.3740419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4673 0.0077 -2.1259 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0281 -149.6881 -140.8029 -3.5673 -1.9586 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -1400.37404186 Eh

Energy Value Units
HF -1400.3740419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4673 0.0077 -2.1259 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0281 -149.6881 -140.8029 -3.5673 -1.9586 2.1600

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44039650 Eh

Energy Value Units
HF -1400.4403965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4719 -0.0186 -2.0465 2.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4438 -149.2689 -140.6149 -3.4989 -1.8619 2.0773

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