GENERAL INFO

Title: ipfencarbazone_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369450
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: -2184.33611655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 0.5927 -0.5779 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3138 -180.5318 -175.0843 9.0096 -4.5215 -2.0221

JOB |

Energies

Energy Value Units
SCF Done: -2184.33611655 Eh
Zero-point correction 0.300090 Eh
Thermal correction to Energy 0.324946 Eh
Thermal correction to Enthalpy 0.325890 Eh
Thermal correction to Gibbs Free Energy 0.243178 Eh
Sum of electronic and zero-point Energies -2184.036027 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 -2184.092939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 0.5927 -0.5779 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3138 -180.5318 -175.0843 9.0096 -4.5215 -2.0221

JOB |

Energies

Energy Value Units
SCF Done: -2184.33611655 Eh

Energy Value Units
HF -2184.3361165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 0.5927 -0.5779 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3138 -180.5318 -175.0843 9.0095 -4.5215 -2.0221

JOB |

Energies

Energy Value Units
SCF Done: -2184.33611655 Eh

Energy Value Units
HF -2184.3361165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 0.5927 -0.5779 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3138 -180.5318 -175.0843 9.0095 -4.5215 -2.0221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2184.43362423 Eh

Energy Value Units
HF -2184.4336242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7405 0.6218 -0.4915 1.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1282 -179.6266 -174.3767 8.8455 -4.3110 -1.8719

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