GENERAL INFO

Title: dimethachlor_CONF102_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369586
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: -1171.88408570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8137 2.6658 -0.1562 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9963 -109.5829 -103.2194 -12.7463 -3.4782 2.1255

JOB |

Energies

Energy Value Units
SCF Done: -1171.88408570 Eh
Zero-point correction 0.290164 Eh
Thermal correction to Energy 0.308659 Eh
Thermal correction to Enthalpy 0.309603 Eh
Thermal correction to Gibbs Free Energy 0.241305 Eh
Sum of electronic and zero-point Energies -1171.593922 Eh
Sum of electronic and thermal Energies -1171.575427 Eh
Sum of electronic and thermal Enthalpies -1171.574483 Eh
Sum of electronic and thermal Free Energies -1171.642781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8137 2.6658 -0.1562 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9963 -109.5829 -103.2194 -12.7463 -3.4782 2.1255

JOB |

Energies

Energy Value Units
SCF Done: -1171.88408570 Eh

Energy Value Units
HF -1171.8840857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8137 2.6658 -0.1562 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9963 -109.5829 -103.2194 -12.7463 -3.4782 2.1255

JOB |

Energies

Energy Value Units
SCF Done: -1171.88408570 Eh

Energy Value Units
HF -1171.8840857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8137 2.6658 -0.1562 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9963 -109.5829 -103.2194 -12.7463 -3.4782 2.1255

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.93705681 Eh

Energy Value Units
HF -1171.9370568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7339 2.6463 -0.1155 4.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5894 -109.7000 -103.2704 -12.1831 -3.3384 2.0900

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