GENERAL INFO

Title: picolinafen_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358339
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H12F4N2O2
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: -1391.02803825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8403 0.7278 1.9492 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9142 -150.5796 -151.4642 -7.8948 -4.1472 -9.0915

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803825 Eh
Zero-point correction 0.276844 Eh
Thermal correction to Energy 0.298798 Eh
Thermal correction to Enthalpy 0.299743 Eh
Thermal correction to Gibbs Free Energy 0.220134 Eh
Sum of electronic and zero-point Energies -1390.751194 Eh
Sum of electronic and thermal Energies -1390.729240 Eh
Sum of electronic and thermal Enthalpies -1390.728296 Eh
Sum of electronic and thermal Free Energies -1390.807904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8403 0.7278 1.9492 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9142 -150.5796 -151.4642 -7.8948 -4.1472 -9.0915

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803825 Eh

Energy Value Units
HF -1391.0280382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8403 0.7278 1.9492 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9142 -150.5796 -151.4642 -7.8948 -4.1472 -9.0915

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803825 Eh

Energy Value Units
HF -1391.0280382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8403 0.7278 1.9492 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9142 -150.5796 -151.4642 -7.8948 -4.1472 -9.0915

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1391.12388039 Eh

Energy Value Units
HF -1391.1238804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6653 0.5857 1.8534 5.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2652 -150.2799 -150.9139 -7.9775 -3.8934 -8.6051

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