GENERAL INFO

Title: butachlor_CONF320_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369643
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26ClNO2
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: -1329.20184845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8520 -4.1365 -0.1677 4.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3456 -152.3856 -131.3919 10.2818 -3.7122 0.7233

JOB |

Energies

Energy Value Units
SCF Done: -1329.20184845 Eh
Zero-point correction 0.405002 Eh
Thermal correction to Energy 0.428398 Eh
Thermal correction to Enthalpy 0.429342 Eh
Thermal correction to Gibbs Free Energy 0.349821 Eh
Sum of electronic and zero-point Energies -1328.796846 Eh
Sum of electronic and thermal Energies -1328.773450 Eh
Sum of electronic and thermal Enthalpies -1328.772506 Eh
Sum of electronic and thermal Free Energies -1328.852027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8520 -4.1365 -0.1677 4.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3455 -152.3856 -131.3919 10.2819 -3.7122 0.7233

JOB |

Energies

Energy Value Units
SCF Done: -1329.20184845 Eh

Energy Value Units
HF -1329.2018485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8520 -4.1365 -0.1677 4.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3456 -152.3856 -131.3919 10.2818 -3.7122 0.7233

JOB |

Energies

Energy Value Units
SCF Done: -1329.20184845 Eh

Energy Value Units
HF -1329.2018485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8520 -4.1365 -0.1677 4.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3456 -152.3856 -131.3919 10.2818 -3.7122 0.7233

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.26349223 Eh

Energy Value Units
HF -1329.2634922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 -4.0620 -0.1403 4.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3120 -151.8012 -131.3171 9.9088 -3.6817 0.6428

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