GENERAL INFO

Title: diclomezine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402587
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H8Cl2N2O
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: -1529.33891850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5329 0.8847 0.5064 2.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0909 -103.5304 -107.6249 1.7992 0.9213 2.5036

JOB |

Energies

Energy Value Units
SCF Done: -1529.33891850 Eh
Zero-point correction 0.170164 Eh
Thermal correction to Energy 0.184155 Eh
Thermal correction to Enthalpy 0.185099 Eh
Thermal correction to Gibbs Free Energy 0.127671 Eh
Sum of electronic and zero-point Energies -1529.168755 Eh
Sum of electronic and thermal Energies -1529.154764 Eh
Sum of electronic and thermal Enthalpies -1529.153820 Eh
Sum of electronic and thermal Free Energies -1529.211248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5329 0.8847 0.5064 2.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0909 -103.5304 -107.6249 1.7992 0.9213 2.5036

JOB |

Energies

Energy Value Units
SCF Done: -1529.33891850 Eh

Energy Value Units
HF -1529.3389185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5329 0.8847 0.5064 2.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0909 -103.5304 -107.6249 1.7992 0.9213 2.5036

JOB |

Energies

Energy Value Units
SCF Done: -1529.33891850 Eh

Energy Value Units
HF -1529.3389185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5329 0.8847 0.5064 2.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0909 -103.5304 -107.6249 1.7992 0.9213 2.5036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.39227981 Eh

Energy Value Units
HF -1529.3922798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5113 0.8589 0.4900 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7622 -103.3103 -107.0499 1.7365 0.9062 2.4638

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