GENERAL INFO

Title: quinoxyfen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397542
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H8Cl2FNO
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: -1726.90273361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 1.2778 -0.5606 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8955 -124.3802 -127.6137 5.0891 -5.3727 1.2128

JOB |

Energies

Energy Value Units
SCF Done: -1726.90273361 Eh
Zero-point correction 0.191568 Eh
Thermal correction to Energy 0.207424 Eh
Thermal correction to Enthalpy 0.208369 Eh
Thermal correction to Gibbs Free Energy 0.145320 Eh
Sum of electronic and zero-point Energies -1726.711166 Eh
Sum of electronic and thermal Energies -1726.695309 Eh
Sum of electronic and thermal Enthalpies -1726.694365 Eh
Sum of electronic and thermal Free Energies -1726.757413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 1.2778 -0.5606 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8955 -124.3802 -127.6137 5.0891 -5.3727 1.2128

JOB |

Energies

Energy Value Units
SCF Done: -1726.90273361 Eh

Energy Value Units
HF -1726.9027336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 1.2778 -0.5606 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8955 -124.3802 -127.6137 5.0891 -5.3727 1.2128

JOB |

Energies

Energy Value Units
SCF Done: -1726.90273361 Eh

Energy Value Units
HF -1726.9027336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 1.2778 -0.5606 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8955 -124.3802 -127.6137 5.0891 -5.3727 1.2128

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.97151353 Eh

Energy Value Units
HF -1726.9715135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6134 1.2555 -0.5742 1.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8445 -124.1169 -126.9706 4.7852 -4.9904 1.0268

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