GENERAL INFO

Title: fenbuconazole_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432373
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN4
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: -1413.75326066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 0.4092 0.8885 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2397 -164.3977 -150.1090 -1.0971 5.1827 -7.2104

JOB |

Energies

Energy Value Units
SCF Done: -1413.75326066 Eh
Zero-point correction 0.324096 Eh
Thermal correction to Energy 0.344819 Eh
Thermal correction to Enthalpy 0.345764 Eh
Thermal correction to Gibbs Free Energy 0.269965 Eh
Sum of electronic and zero-point Energies -1413.429165 Eh
Sum of electronic and thermal Energies -1413.408441 Eh
Sum of electronic and thermal Enthalpies -1413.407497 Eh
Sum of electronic and thermal Free Energies -1413.483295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 0.4092 0.8885 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2397 -164.3977 -150.1090 -1.0971 5.1827 -7.2104

JOB |

Energies

Energy Value Units
SCF Done: -1413.75326066 Eh

Energy Value Units
HF -1413.7532607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 0.4092 0.8885 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2397 -164.3977 -150.1090 -1.0971 5.1827 -7.2104

JOB |

Energies

Energy Value Units
SCF Done: -1413.75326066 Eh

Energy Value Units
HF -1413.7532607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1261 0.4092 0.8885 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2397 -164.3977 -150.1090 -1.0971 5.1827 -7.2104

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.82354727 Eh

Energy Value Units
HF -1413.8235473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0764 0.4623 0.8927 3.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0839 -163.9511 -149.8158 -0.8815 5.3004 -7.3443

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