GENERAL INFO

Title: fluopyram_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249468
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: -1860.81540440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0494 -2.0301 1.2430 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6253 -155.4716 -151.7210 -17.5007 4.8465 -8.9433

JOB |

Energies

Energy Value Units
SCF Done: -1860.81540440 Eh
Zero-point correction 0.252786 Eh
Thermal correction to Energy 0.275628 Eh
Thermal correction to Enthalpy 0.276572 Eh
Thermal correction to Gibbs Free Energy 0.195365 Eh
Sum of electronic and zero-point Energies -1860.562618 Eh
Sum of electronic and thermal Energies -1860.539777 Eh
Sum of electronic and thermal Enthalpies -1860.538833 Eh
Sum of electronic and thermal Free Energies -1860.620039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0494 -2.0301 1.2430 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6253 -155.4716 -151.7210 -17.5007 4.8465 -8.9433

JOB |

Energies

Energy Value Units
SCF Done: -1860.81540440 Eh

Energy Value Units
HF -1860.8154044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0494 -2.0301 1.2430 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6253 -155.4716 -151.7210 -17.5007 4.8465 -8.9433

JOB |

Energies

Energy Value Units
SCF Done: -1860.81540440 Eh

Energy Value Units
HF -1860.8154044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0494 -2.0301 1.2430 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6253 -155.4716 -151.7210 -17.5007 4.8465 -8.9433

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.91382804 Eh

Energy Value Units
HF -1860.913828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -2.0091 1.1039 2.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9938 -154.7621 -151.0070 -16.8176 4.3872 -8.5806

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