GENERAL INFO

Title: picolinafen_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358336
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: -1391.02803829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8397 0.7285 1.9500 6.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9223 -150.5753 -151.4628 -7.8955 -4.1479 -9.0892

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803829 Eh
Zero-point correction 0.276843 Eh
Thermal correction to Energy 0.298798 Eh
Thermal correction to Enthalpy 0.299742 Eh
Thermal correction to Gibbs Free Energy 0.220069 Eh
Sum of electronic and zero-point Energies -1390.751195 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 -1390.807969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8397 0.7285 1.9500 6.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9223 -150.5753 -151.4628 -7.8955 -4.1479 -9.0892

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803829 Eh

Energy Value Units
HF -1391.0280383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8397 0.7285 1.9500 6.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9223 -150.5753 -151.4628 -7.8955 -4.1479 -9.0892

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803829 Eh

Energy Value Units
HF -1391.0280383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8397 0.7285 1.9500 6.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9223 -150.5753 -151.4628 -7.8955 -4.1479 -9.0892

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1391.12387992 Eh

Energy Value Units
HF -1391.1238799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6648 0.5863 1.8541 5.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2729 -150.2757 -150.9125 -7.9782 -3.8940 -8.6028

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