GENERAL INFO

Title: flupoxam_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293804
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: -2061.85592528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5439 -2.8879 2.1481 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1499 -172.2844 -184.0947 16.1530 -1.2494 6.3951

JOB |

Energies

Energy Value Units
SCF Done: -2061.85592528 Eh
Zero-point correction 0.315745 Eh
Thermal correction to Energy 0.343084 Eh
Thermal correction to Enthalpy 0.344028 Eh
Thermal correction to Gibbs Free Energy 0.254145 Eh
Sum of electronic and zero-point Energies -2061.540180 Eh
Sum of electronic and thermal Energies -2061.512841 Eh
Sum of electronic and thermal Enthalpies -2061.511897 Eh
Sum of electronic and thermal Free Energies -2061.601780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5439 -2.8879 2.1481 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1499 -172.2844 -184.0947 16.1530 -1.2494 6.3951

JOB |

Energies

Energy Value Units
SCF Done: -2061.85592528 Eh

Energy Value Units
HF -2061.8559253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5439 -2.8879 2.1481 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1499 -172.2844 -184.0947 16.1530 -1.2494 6.3951

JOB |

Energies

Energy Value Units
SCF Done: -2061.85592528 Eh

Energy Value Units
HF -2061.8559253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5439 -2.8879 2.1481 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1499 -172.2845 -184.0947 16.1530 -1.2494 6.3951

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.97037505 Eh

Energy Value Units
HF -2061.9703751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5929 -2.8660 2.0410 4.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5467 -171.7171 -182.9964 15.9620 -1.4153 6.1282

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