GENERAL INFO

Title: alachlor_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369681
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: -1211.21702139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2090 2.5686 -0.2906 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4745 -125.4683 -113.6371 1.8869 6.2549 -5.3627

JOB |

Energies

Energy Value Units
SCF Done: -1211.21702139 Eh
Zero-point correction 0.320477 Eh
Thermal correction to Energy 0.339705 Eh
Thermal correction to Enthalpy 0.340649 Eh
Thermal correction to Gibbs Free Energy 0.272578 Eh
Sum of electronic and zero-point Energies -1210.896544 Eh
Sum of electronic and thermal Energies -1210.877316 Eh
Sum of electronic and thermal Enthalpies -1210.876372 Eh
Sum of electronic and thermal Free Energies -1210.944443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2090 2.5686 -0.2906 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4745 -125.4683 -113.6371 1.8869 6.2549 -5.3627

JOB |

Energies

Energy Value Units
SCF Done: -1211.21702139 Eh

Energy Value Units
HF -1211.2170214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2090 2.5686 -0.2906 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4745 -125.4683 -113.6371 1.8869 6.2549 -5.3627

JOB |

Energies

Energy Value Units
SCF Done: -1211.21702139 Eh

Energy Value Units
HF -1211.2170214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2090 2.5686 -0.2906 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4745 -125.4683 -113.6371 1.8869 6.2549 -5.3627

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.27174104 Eh

Energy Value Units
HF -1211.271741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 2.5262 -0.2629 2.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4516 -125.1230 -113.3046 1.5066 5.9537 -5.0350

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