GENERAL INFO

Title: dimethachlor_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369583
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: -1171.88651959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9608 2.8854 -0.5137 4.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8618 -117.7250 -101.1811 -3.8056 -2.2314 1.9100

JOB |

Energies

Energy Value Units
SCF Done: -1171.88651959 Eh
Zero-point correction 0.290944 Eh
Thermal correction to Energy 0.309130 Eh
Thermal correction to Enthalpy 0.310074 Eh
Thermal correction to Gibbs Free Energy 0.243619 Eh
Sum of electronic and zero-point Energies -1171.595576 Eh
Sum of electronic and thermal Energies -1171.577389 Eh
Sum of electronic and thermal Enthalpies -1171.576445 Eh
Sum of electronic and thermal Free Energies -1171.642901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9608 2.8854 -0.5137 4.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8618 -117.7250 -101.1811 -3.8056 -2.2314 1.9100

JOB |

Energies

Energy Value Units
SCF Done: -1171.88651959 Eh

Energy Value Units
HF -1171.8865196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9608 2.8854 -0.5137 4.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8618 -117.7250 -101.1811 -3.8056 -2.2314 1.9100

JOB |

Energies

Energy Value Units
SCF Done: -1171.88651959 Eh

Energy Value Units
HF -1171.8865196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9608 2.8854 -0.5137 4.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8618 -117.7250 -101.1811 -3.8056 -2.2314 1.9100

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.93893501 Eh

Energy Value Units
HF -1171.938935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8292 2.7990 -0.4474 4.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5312 -117.4448 -101.2620 -3.9262 -2.1101 1.8188

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