GENERAL INFO

Title: propachlor_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369318
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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: -1017.99672470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4579 -2.5592 -0.2081 4.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6227 -95.1260 -86.0893 3.0722 -2.3614 0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1017.99672470 Eh
Zero-point correction 0.230410 Eh
Thermal correction to Energy 0.244454 Eh
Thermal correction to Enthalpy 0.245398 Eh
Thermal correction to Gibbs Free Energy 0.187676 Eh
Sum of electronic and zero-point Energies -1017.766314 Eh
Sum of electronic and thermal Energies -1017.752271 Eh
Sum of electronic and thermal Enthalpies -1017.751327 Eh
Sum of electronic and thermal Free Energies -1017.809049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4579 -2.5592 -0.2081 4.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6227 -95.1260 -86.0893 3.0722 -2.3614 0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1017.99672470 Eh

Energy Value Units
HF -1017.9967247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4579 -2.5592 -0.2081 4.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6227 -95.1260 -86.0893 3.0722 -2.3614 0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1017.99672470 Eh

Energy Value Units
HF -1017.9967247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4579 -2.5592 -0.2081 4.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6227 -95.1260 -86.0893 3.0722 -2.3614 0.0831

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.03821989 Eh

Energy Value Units
HF -1018.0382199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3790 -2.4728 -0.2008 4.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5362 -94.7036 -86.0967 2.9773 -2.3326 0.0099

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