GENERAL INFO

Title: picolinafen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358338
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: -1391.02803828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8405 0.7290 1.9496 6.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9214 -150.5698 -151.4643 7.8931 4.1523 -9.0839

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803828 Eh
Zero-point correction 0.276844 Eh
Thermal correction to Energy 0.298798 Eh
Thermal correction to Enthalpy 0.299742 Eh
Thermal correction to Gibbs Free Energy 0.220117 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 -1390.807922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8405 0.7290 1.9496 6.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9214 -150.5698 -151.4642 7.8932 4.1523 -9.0839

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803828 Eh

Energy Value Units
HF -1391.0280383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8405 0.7290 1.9496 6.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9215 -150.5698 -151.4643 7.8931 4.1523 -9.0839

JOB |

Energies

Energy Value Units
SCF Done: -1391.02803828 Eh

Energy Value Units
HF -1391.0280383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8405 0.7290 1.9496 6.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9215 -150.5698 -151.4643 7.8931 4.1523 -9.0839

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1391.12387967 Eh

Energy Value Units
HF -1391.1238797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6656 0.5869 1.8537 5.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2722 -150.2704 -150.9140 7.9761 3.8982 -8.5979

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