GENERAL INFO

Title: Fluacrypyrim_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345435
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: -1560.43072004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9742 0.4187 -0.3641 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7393 -166.4861 -168.2190 8.1845 -2.1837 6.1128

JOB |

Energies

Energy Value Units
SCF Done: -1560.43072004 Eh
Zero-point correction 0.391903 Eh
Thermal correction to Energy 0.421049 Eh
Thermal correction to Enthalpy 0.421993 Eh
Thermal correction to Gibbs Free Energy 0.330141 Eh
Sum of electronic and zero-point Energies -1560.038817 Eh
Sum of electronic and thermal Energies -1560.009671 Eh
Sum of electronic and thermal Enthalpies -1560.008727 Eh
Sum of electronic and thermal Free Energies -1560.100579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9742 0.4187 -0.3641 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7393 -166.4861 -168.2190 8.1845 -2.1837 6.1128

JOB |

Energies

Energy Value Units
SCF Done: -1560.43072004 Eh

Energy Value Units
HF -1560.43072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9742 0.4187 -0.3641 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7393 -166.4861 -168.2190 8.1845 -2.1837 6.1128

JOB |

Energies

Energy Value Units
SCF Done: -1560.43072004 Eh

Energy Value Units
HF -1560.43072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9742 0.4187 -0.3641 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7393 -166.4861 -168.2190 8.1845 -2.1837 6.1128

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.54011051 Eh

Energy Value Units
HF -1560.5401105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9969 0.3433 -0.3087 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0768 -166.0089 -167.9010 7.9273 -2.0978 5.9913

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