GENERAL INFO

Title: benzofenap_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377671
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: -2106.36817068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -2.8672 0.2374 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5557 -169.0211 -186.0755 -1.6102 1.4425 4.4279

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817068 Eh
Zero-point correction 0.375702 Eh
Thermal correction to Energy 0.403887 Eh
Thermal correction to Enthalpy 0.404831 Eh
Thermal correction to Gibbs Free Energy 0.313046 Eh
Sum of electronic and zero-point Energies -2105.992468 Eh
Sum of electronic and thermal Energies -2105.964284 Eh
Sum of electronic and thermal Enthalpies -2105.963340 Eh
Sum of electronic and thermal Free Energies -2106.055125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -2.8672 0.2374 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5557 -169.0211 -186.0755 -1.6102 1.4425 4.4279

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817068 Eh

Energy Value Units
HF -2106.3681707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -2.8672 0.2374 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5557 -169.0211 -186.0755 -1.6102 1.4425 4.4279

JOB |

Energies

Energy Value Units
SCF Done: -2106.36817068 Eh

Energy Value Units
HF -2106.3681707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -2.8672 0.2374 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5557 -169.0211 -186.0755 -1.6102 1.4425 4.4279

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2106.46056640 Eh

Energy Value Units
HF -2106.4605664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 -2.7526 0.2642 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2487 -168.6809 -185.5882 -1.4501 1.5400 4.2941

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