GENERAL INFO

Title: pretilachlor_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369334
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: -1329.20257377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 2.5969 1.1790 2.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7459 -145.7280 -130.8094 1.8658 2.0803 -4.8641

JOB |

Energies

Energy Value Units
SCF Done: -1329.20257377 Eh
Zero-point correction 0.406036 Eh
Thermal correction to Energy 0.429006 Eh
Thermal correction to Enthalpy 0.429951 Eh
Thermal correction to Gibbs Free Energy 0.352969 Eh
Sum of electronic and zero-point Energies -1328.796538 Eh
Sum of electronic and thermal Energies -1328.773567 Eh
Sum of electronic and thermal Enthalpies -1328.772623 Eh
Sum of electronic and thermal Free Energies -1328.849605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 2.5969 1.1790 2.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7459 -145.7280 -130.8094 1.8658 2.0803 -4.8641

JOB |

Energies

Energy Value Units
SCF Done: -1329.20257377 Eh

Energy Value Units
HF -1329.2025738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 2.5969 1.1790 2.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7459 -145.7280 -130.8094 1.8658 2.0803 -4.8641

JOB |

Energies

Energy Value Units
SCF Done: -1329.20257377 Eh

Energy Value Units
HF -1329.2025738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 2.5969 1.1790 2.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7459 -145.7280 -130.8094 1.8658 2.0803 -4.8641

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.26360329 Eh

Energy Value Units
HF -1329.2636033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 2.5350 1.1152 2.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6701 -145.2122 -130.7857 1.5496 2.0699 -4.6313

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