GENERAL INFO

Title: Fluacrypyrim_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345437
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H21F3N2O5
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: -1560.43134497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2545 2.8683 -0.4171 3.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4858 -160.8779 -170.4769 11.2385 2.0000 -1.7183

JOB |

Energies

Energy Value Units
SCF Done: -1560.43134497 Eh
Zero-point correction 0.391893 Eh
Thermal correction to Energy 0.421120 Eh
Thermal correction to Enthalpy 0.422064 Eh
Thermal correction to Gibbs Free Energy 0.328976 Eh
Sum of electronic and zero-point Energies -1560.039452 Eh
Sum of electronic and thermal Energies -1560.010225 Eh
Sum of electronic and thermal Enthalpies -1560.009281 Eh
Sum of electronic and thermal Free Energies -1560.102369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2545 2.8683 -0.4171 3.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4858 -160.8779 -170.4769 11.2385 2.0000 -1.7183

JOB |

Energies

Energy Value Units
SCF Done: -1560.43134497 Eh

Energy Value Units
HF -1560.431345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2545 2.8683 -0.4171 3.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4858 -160.8779 -170.4769 11.2385 2.0000 -1.7183

JOB |

Energies

Energy Value Units
SCF Done: -1560.43134497 Eh

Energy Value Units
HF -1560.431345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2545 2.8683 -0.4171 3.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4858 -160.8779 -170.4769 11.2385 2.0000 -1.7183

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.54054727 Eh

Energy Value Units
HF -1560.5405473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2779 2.8104 -0.4619 3.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6876 -160.4478 -170.1599 10.7798 1.8950 -1.6227

Report data Creative Commons License
This HTML file Creative Commons License