GENERAL INFO

Title: fluopyram_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249470
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H11ClF6N2O
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: -1860.81884147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5932 -1.1755 -1.6624 2.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7326 -155.0055 -154.0368 -20.7626 -5.1717 -4.4611

JOB |

Energies

Energy Value Units
SCF Done: -1860.81884147 Eh
Zero-point correction 0.252756 Eh
Thermal correction to Energy 0.275533 Eh
Thermal correction to Enthalpy 0.276477 Eh
Thermal correction to Gibbs Free Energy 0.195352 Eh
Sum of electronic and zero-point Energies -1860.566085 Eh
Sum of electronic and thermal Energies -1860.543308 Eh
Sum of electronic and thermal Enthalpies -1860.542364 Eh
Sum of electronic and thermal Free Energies -1860.623490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5932 -1.1755 -1.6624 2.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7326 -155.0055 -154.0368 -20.7626 -5.1717 -4.4611

JOB |

Energies

Energy Value Units
SCF Done: -1860.81884147 Eh

Energy Value Units
HF -1860.8188415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5932 -1.1755 -1.6624 2.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7326 -155.0055 -154.0368 -20.7626 -5.1717 -4.4611

JOB |

Energies

Energy Value Units
SCF Done: -1860.81884147 Eh

Energy Value Units
HF -1860.8188415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5932 -1.1755 -1.6624 2.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7326 -155.0055 -154.0368 -20.7626 -5.1717 -4.4611

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.91684033 Eh

Energy Value Units
HF -1860.9168403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3944 -1.2033 -1.6177 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2850 -154.3773 -153.1796 -20.0286 -4.9690 -4.3509

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