GENERAL INFO

Title: ipfencarbazone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369449
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14Cl2F2N4O2
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: -2184.33611652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7543 0.5926 0.5778 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3186 -180.5307 -175.0844 9.0107 4.5218 2.0253

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Energies

Energy Value Units
SCF Done: -2184.33611652 Eh
Zero-point correction 0.300090 Eh
Thermal correction to Energy 0.324945 Eh
Thermal correction to Enthalpy 0.325889 Eh
Thermal correction to Gibbs Free Energy 0.243181 Eh
Sum of electronic and zero-point Energies -2184.036026 Eh
Sum of electronic and thermal Energies -2184.011171 Eh
Sum of electronic and thermal Enthalpies -2184.010227 Eh
Sum of electronic and thermal Free Energies -2184.092935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7543 0.5926 0.5778 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3186 -180.5307 -175.0844 9.0107 4.5218 2.0253

JOB |

Energies

Energy Value Units
SCF Done: -2184.33611652 Eh

Energy Value Units
HF -2184.3361165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7543 0.5926 0.5778 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3186 -180.5307 -175.0844 9.0107 4.5218 2.0253

JOB |

Energies

Energy Value Units
SCF Done: -2184.33611652 Eh

Energy Value Units
HF -2184.3361165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7543 0.5926 0.5778 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3186 -180.5307 -175.0844 9.0107 4.5218 2.0253

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2184.43362430 Eh

Energy Value Units
HF -2184.4336243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7401 0.6217 0.4914 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1330 -179.6256 -174.3767 8.8466 4.3114 1.8749

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