GENERAL INFO

Title: Halofenozide_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344615
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19ClN2O2
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: -1417.84458612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4138 -0.5866 -2.9162 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5952 -137.6479 -142.0737 -10.7114 -7.0445 -1.7062

JOB |

Energies

Energy Value Units
SCF Done: -1417.84458612 Eh
Zero-point correction 0.336930 Eh
Thermal correction to Energy 0.358558 Eh
Thermal correction to Enthalpy 0.359502 Eh
Thermal correction to Gibbs Free Energy 0.284642 Eh
Sum of electronic and zero-point Energies -1417.507656 Eh
Sum of electronic and thermal Energies -1417.486028 Eh
Sum of electronic and thermal Enthalpies -1417.485084 Eh
Sum of electronic and thermal Free Energies -1417.559944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4138 -0.5866 -2.9162 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5952 -137.6479 -142.0737 -10.7114 -7.0445 -1.7062

JOB |

Energies

Energy Value Units
SCF Done: -1417.84458612 Eh

Energy Value Units
HF -1417.8445861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4138 -0.5866 -2.9162 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5952 -137.6479 -142.0737 -10.7114 -7.0445 -1.7062

JOB |

Energies

Energy Value Units
SCF Done: -1417.84458612 Eh

Energy Value Units
HF -1417.8445861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4138 -0.5866 -2.9162 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5952 -137.6479 -142.0737 -10.7114 -7.0445 -1.7062

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1417.91445747 Eh

Energy Value Units
HF -1417.9144575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3815 -0.5613 -2.8745 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0904 -137.4674 -141.7853 -10.4005 -6.9278 -1.5145

Report data Creative Commons License
This HTML file Creative Commons License