GENERAL INFO

Title: flupoxam_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293805
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14ClF5N4O2
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: -2061.85572640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0011 -2.5733 2.6674 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1396 -172.1445 -184.3458 -17.3566 6.9298 6.1947

JOB |

Energies

Energy Value Units
SCF Done: -2061.85572640 Eh
Zero-point correction 0.315780 Eh
Thermal correction to Energy 0.343100 Eh
Thermal correction to Enthalpy 0.344044 Eh
Thermal correction to Gibbs Free Energy 0.253383 Eh
Sum of electronic and zero-point Energies -2061.539946 Eh
Sum of electronic and thermal Energies -2061.512626 Eh
Sum of electronic and thermal Enthalpies -2061.511682 Eh
Sum of electronic and thermal Free Energies -2061.602344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0011 -2.5733 2.6674 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1396 -172.1445 -184.3458 -17.3566 6.9298 6.1947

JOB |

Energies

Energy Value Units
SCF Done: -2061.85572640 Eh

Energy Value Units
HF -2061.8557264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0011 -2.5733 2.6674 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1396 -172.1445 -184.3458 -17.3566 6.9298 6.1947

JOB |

Energies

Energy Value Units
SCF Done: -2061.85572640 Eh

Energy Value Units
HF -2061.8557264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0011 -2.5733 2.6674 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1396 -172.1445 -184.3458 -17.3566 6.9298 6.1947

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.96988822 Eh

Energy Value Units
HF -2061.9698882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0565 -2.5735 2.5795 4.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5996 -171.5614 -183.3296 -17.1041 6.8635 5.9083

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