GENERAL INFO

Title: picolinafen_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358337
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: -1391.02803822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8414 0.7266 1.9470 6.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9031 -150.5861 -151.4654 7.8916 4.1526 -9.0964

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803822 Eh
Zero-point correction 0.276842 Eh
Thermal correction to Energy 0.298799 Eh
Thermal correction to Enthalpy 0.299743 Eh
Thermal correction to Gibbs Free Energy 0.219863 Eh
Sum of electronic and zero-point Energies -1390.751196 Eh
Sum of electronic and thermal Energies -1390.729240 Eh
Sum of electronic and thermal Enthalpies -1390.728295 Eh
Sum of electronic and thermal Free Energies -1390.808176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8414 0.7266 1.9470 6.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9031 -150.5861 -151.4654 7.8916 4.1526 -9.0964

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803822 Eh

Energy Value Units
HF -1391.0280382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8414 0.7266 1.9470 6.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9031 -150.5861 -151.4654 7.8916 4.1526 -9.0964

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803822 Eh

Energy Value Units
HF -1391.0280382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8414 0.7266 1.9470 6.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9031 -150.5861 -151.4654 7.8916 4.1526 -9.0964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1391.12388022 Eh

Energy Value Units
HF -1391.1238802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6663 0.5845 1.8512 5.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2545 -150.2862 -150.9150 7.9743 3.8984 -8.6101

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