GENERAL INFO

Title: dimethachlor_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369584
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: -1171.88748690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7281 2.8412 -0.0681 3.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8084 -120.3773 -101.9953 -4.1570 -2.4352 -2.2330

JOB |

Energies

Energy Value Units
SCF Done: -1171.88748690 Eh
Zero-point correction 0.291048 Eh
Thermal correction to Energy 0.309209 Eh
Thermal correction to Enthalpy 0.310153 Eh
Thermal correction to Gibbs Free Energy 0.243776 Eh
Sum of electronic and zero-point Energies -1171.596439 Eh
Sum of electronic and thermal Energies -1171.578278 Eh
Sum of electronic and thermal Enthalpies -1171.577333 Eh
Sum of electronic and thermal Free Energies -1171.643711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7281 2.8412 -0.0681 3.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8084 -120.3773 -101.9953 -4.1570 -2.4352 -2.2330

JOB |

Energies

Energy Value Units
SCF Done: -1171.88748690 Eh

Energy Value Units
HF -1171.8874869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7281 2.8412 -0.0681 3.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8084 -120.3773 -101.9953 -4.1570 -2.4352 -2.2330

JOB |

Energies

Energy Value Units
SCF Done: -1171.88748690 Eh

Energy Value Units
HF -1171.8874869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7281 2.8412 -0.0681 3.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8084 -120.3773 -101.9953 -4.1570 -2.4352 -2.2330

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1171.94004261 Eh

Energy Value Units
HF -1171.9400426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6149 2.8097 -0.0579 3.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0145 -119.9654 -102.0058 -3.7194 -2.2107 -2.0789

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