GENERAL INFO

Title: dimethachlor_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369582
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18ClNO2
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: -1171.88652594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9452 2.9005 -0.5197 4.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7332 -117.8024 -101.1583 3.8077 2.2076 1.8844

JOB |

Energies

Energy Value Units
SCF Done: -1171.88652594 Eh
Zero-point correction 0.290961 Eh
Thermal correction to Energy 0.309125 Eh
Thermal correction to Enthalpy 0.310069 Eh
Thermal correction to Gibbs Free Energy 0.243712 Eh
Sum of electronic and zero-point Energies -1171.595565 Eh
Sum of electronic and thermal Energies -1171.577401 Eh
Sum of electronic and thermal Enthalpies -1171.576457 Eh
Sum of electronic and thermal Free Energies -1171.642814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9452 2.9005 -0.5197 4.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7332 -117.8024 -101.1583 3.8077 2.2076 1.8845

JOB |

Energies

Energy Value Units
SCF Done: -1171.88652594 Eh

Energy Value Units
HF -1171.8865259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9452 2.9006 -0.5197 4.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7332 -117.8024 -101.1583 3.8077 2.2076 1.8844

JOB |

Energies

Energy Value Units
SCF Done: -1171.88652594 Eh

Energy Value Units
HF -1171.8865259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9452 2.9006 -0.5197 4.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7332 -117.8024 -101.1583 3.8077 2.2076 1.8844

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.93892255 Eh

Energy Value Units
HF -1171.9389225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8135 2.8136 -0.4535 4.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4074 -117.5218 -101.2400 3.9264 2.0877 1.7939

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