GENERAL INFO

Title: benzofenap_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377669
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H20Cl2N2O3
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: -2106.36817048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 -2.8671 0.2400 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5567 -169.0226 -186.0735 -1.6162 1.4394 4.4101

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817048 Eh
Zero-point correction 0.375707 Eh
Thermal correction to Energy 0.403889 Eh
Thermal correction to Enthalpy 0.404833 Eh
Thermal correction to Gibbs Free Energy 0.313073 Eh
Sum of electronic and zero-point Energies -2105.992463 Eh
Sum of electronic and thermal Energies -2105.964282 Eh
Sum of electronic and thermal Enthalpies -2105.963337 Eh
Sum of electronic and thermal Free Energies -2106.055097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 -2.8671 0.2400 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5567 -169.0226 -186.0735 -1.6162 1.4394 4.4101

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817048 Eh

Energy Value Units
HF -2106.3681705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 -2.8671 0.2400 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5567 -169.0226 -186.0735 -1.6162 1.4394 4.4101

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817048 Eh

Energy Value Units
HF -2106.3681705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 -2.8671 0.2400 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5567 -169.0226 -186.0735 -1.6162 1.4394 4.4101

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2106.46056569 Eh

Energy Value Units
HF -2106.4605657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0689 -2.7525 0.2664 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2488 -168.6837 -185.5864 -1.4567 1.5366 4.2781

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