GENERAL INFO

Title: metazachlor_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369420
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O
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: -1243.07175028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8484 -3.3772 -0.3282 3.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3094 -130.9043 -113.1909 11.2958 -7.1141 1.1407

JOB |

Energies

Energy Value Units
SCF Done: -1243.07175028 Eh
Zero-point correction 0.281302 Eh
Thermal correction to Energy 0.299302 Eh
Thermal correction to Enthalpy 0.300246 Eh
Thermal correction to Gibbs Free Energy 0.233733 Eh
Sum of electronic and zero-point Energies -1242.790448 Eh
Sum of electronic and thermal Energies -1242.772449 Eh
Sum of electronic and thermal Enthalpies -1242.771504 Eh
Sum of electronic and thermal Free Energies -1242.838017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8484 -3.3772 -0.3282 3.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3094 -130.9043 -113.1909 11.2958 -7.1141 1.1407

JOB |

Energies

Energy Value Units
SCF Done: -1243.07175028 Eh

Energy Value Units
HF -1243.0717503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8484 -3.3772 -0.3282 3.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3094 -130.9043 -113.1909 11.2958 -7.1141 1.1407

JOB |

Energies

Energy Value Units
SCF Done: -1243.07175028 Eh

Energy Value Units
HF -1243.0717503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8484 -3.3772 -0.3282 3.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3094 -130.9043 -113.1909 11.2958 -7.1141 1.1407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.13032259 Eh

Energy Value Units
HF -1243.1303226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8200 -3.2845 -0.2898 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1933 -130.3682 -113.1404 10.9563 -6.9163 1.0746

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