GENERAL INFO

Title: mefentrifluconazole_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432149
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15ClF3N3O2
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: -1769.79705331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 0.2349 -0.0737 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9956 -166.3431 -165.8913 8.2072 -11.0523 -2.9465

JOB |

Energies

Energy Value Units
SCF Done: -1769.79705331 Eh
Zero-point correction 0.309809 Eh
Thermal correction to Energy 0.332678 Eh
Thermal correction to Enthalpy 0.333622 Eh
Thermal correction to Gibbs Free Energy 0.255523 Eh
Sum of electronic and zero-point Energies -1769.487245 Eh
Sum of electronic and thermal Energies -1769.464376 Eh
Sum of electronic and thermal Enthalpies -1769.463431 Eh
Sum of electronic and thermal Free Energies -1769.541530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 0.2349 -0.0737 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9956 -166.3431 -165.8913 8.2072 -11.0523 -2.9465

JOB |

Energies

Energy Value Units
SCF Done: -1769.79705331 Eh

Energy Value Units
HF -1769.7970533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 0.2349 -0.0737 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9956 -166.3431 -165.8913 8.2072 -11.0523 -2.9465

JOB |

Energies

Energy Value Units
SCF Done: -1769.79705331 Eh

Energy Value Units
HF -1769.7970533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 0.2349 -0.0737 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9956 -166.3431 -165.8913 8.2072 -11.0523 -2.9465

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1769.89169232 Eh

Energy Value Units
HF -1769.8916923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4354 0.1366 -0.0734 1.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4866 -165.3953 -164.9619 8.0272 -10.6933 -2.8030

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