GENERAL INFO

Title: alachlor_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369680
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
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: -1211.21605692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8686 0.7853 -0.6697 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5960 -118.5984 -121.8543 6.3242 -1.8727 3.5541

JOB |

Energies

Energy Value Units
SCF Done: -1211.21605692 Eh
Zero-point correction 0.320504 Eh
Thermal correction to Energy 0.339675 Eh
Thermal correction to Enthalpy 0.340619 Eh
Thermal correction to Gibbs Free Energy 0.272550 Eh
Sum of electronic and zero-point Energies -1210.895553 Eh
Sum of electronic and thermal Energies -1210.876382 Eh
Sum of electronic and thermal Enthalpies -1210.875438 Eh
Sum of electronic and thermal Free Energies -1210.943507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8686 0.7853 -0.6697 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5960 -118.5984 -121.8543 6.3242 -1.8727 3.5541

JOB |

Energies

Energy Value Units
SCF Done: -1211.21605692 Eh

Energy Value Units
HF -1211.2160569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8686 0.7853 -0.6697 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5960 -118.5984 -121.8543 6.3242 -1.8727 3.5541

JOB |

Energies

Energy Value Units
SCF Done: -1211.21605692 Eh

Energy Value Units
HF -1211.2160569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8686 0.7853 -0.6697 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5960 -118.5984 -121.8543 6.3242 -1.8727 3.5541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.27080951 Eh

Energy Value Units
HF -1211.2708095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7962 0.7990 -0.6750 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7224 -118.4842 -121.1611 6.3786 -1.8097 3.2865

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