GENERAL INFO

Title: pretilachlor_CONF1285_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256569
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: -1329.20034328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2286 2.0022 0.3322 3.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9020 -143.7151 -129.9250 -8.3860 1.6417 -1.5984

JOB |

Energies

Energy Value Units
SCF Done: -1329.20034328 Eh
Zero-point correction 0.405557 Eh
Thermal correction to Energy 0.428679 Eh
Thermal correction to Enthalpy 0.429623 Eh
Thermal correction to Gibbs Free Energy 0.351965 Eh
Sum of electronic and zero-point Energies -1328.794786 Eh
Sum of electronic and thermal Energies -1328.771665 Eh
Sum of electronic and thermal Enthalpies -1328.770721 Eh
Sum of electronic and thermal Free Energies -1328.848378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2286 2.0022 0.3322 3.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9020 -143.7151 -129.9250 -8.3860 1.6417 -1.5984

JOB |

Energies

Energy Value Units
SCF Done: -1329.20034328 Eh

Energy Value Units
HF -1329.2003433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2286 2.0022 0.3322 3.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9020 -143.7151 -129.9250 -8.3860 1.6417 -1.5983

JOB |

Energies

Energy Value Units
SCF Done: -1329.20034328 Eh

Energy Value Units
HF -1329.2003433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2286 2.0022 0.3322 3.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9020 -143.7151 -129.9250 -8.3860 1.6417 -1.5983

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.26158949 Eh

Energy Value Units
HF -1329.2615895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1308 1.9913 0.3286 3.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5001 -143.6311 -129.8211 -8.0388 1.5174 -1.6739

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