GENERAL INFO

Title: fenhexamid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432359
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2NO2
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: -1669.65080982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 -2.3277 0.2078 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4091 -134.1362 -129.3591 -2.9310 0.6104 0.0425

JOB |

Energies

Energy Value Units
SCF Done: -1669.65080983 Eh
Zero-point correction 0.290585 Eh
Thermal correction to Energy 0.308951 Eh
Thermal correction to Enthalpy 0.309896 Eh
Thermal correction to Gibbs Free Energy 0.242431 Eh
Sum of electronic and zero-point Energies -1669.360225 Eh
Sum of electronic and thermal Energies -1669.341858 Eh
Sum of electronic and thermal Enthalpies -1669.340914 Eh
Sum of electronic and thermal Free Energies -1669.408379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 -2.3277 0.2078 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4091 -134.1362 -129.3591 -2.9310 0.6104 0.0425

JOB |

Energies

Energy Value Units
SCF Done: -1669.65080983 Eh

Energy Value Units
HF -1669.6508098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 -2.3277 0.2078 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4091 -134.1362 -129.3591 -2.9310 0.6104 0.0425

JOB |

Energies

Energy Value Units
SCF Done: -1669.65080982 Eh

Energy Value Units
HF -1669.6508098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 -2.3277 0.2078 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4091 -134.1362 -129.3591 -2.9310 0.6104 0.0425

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1669.71185154 Eh

Energy Value Units
HF -1669.7118515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1609 -2.2583 0.1989 2.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3115 -133.4540 -128.7792 -3.1400 0.6128 0.0234

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