GENERAL INFO

Title: flumiclorac-pentyl_CONF141_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365414
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23ClFNO5
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: -1805.48509715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4066 0.1536 1.8935 3.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4024 -187.5411 -181.8185 0.7552 0.4921 0.5760

JOB |

Energies

Energy Value Units
SCF Done: -1805.48509715 Eh
Zero-point correction 0.412967 Eh
Thermal correction to Energy 0.440790 Eh
Thermal correction to Enthalpy 0.441734 Eh
Thermal correction to Gibbs Free Energy 0.352120 Eh
Sum of electronic and zero-point Energies -1805.072130 Eh
Sum of electronic and thermal Energies -1805.044307 Eh
Sum of electronic and thermal Enthalpies -1805.043363 Eh
Sum of electronic and thermal Free Energies -1805.132977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4066 0.1536 1.8935 3.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4024 -187.5411 -181.8185 0.7552 0.4921 0.5760

JOB |

Energies

Energy Value Units
SCF Done: -1805.48509715 Eh

Energy Value Units
HF -1805.4850972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4066 0.1536 1.8935 3.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4024 -187.5411 -181.8185 0.7552 0.4921 0.5760

JOB |

Energies

Energy Value Units
SCF Done: -1805.48509715 Eh

Energy Value Units
HF -1805.4850972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4066 0.1536 1.8935 3.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4024 -187.5411 -181.8185 0.7552 0.4921 0.5760

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1805.58126757 Eh

Energy Value Units
HF -1805.5812676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3715 0.2203 1.7741 3.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8450 -187.1062 -181.3467 0.9001 0.5733 0.7108

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