GENERAL INFO

Title: acetochlor_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/257066
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: -1211.22295532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 2.5890 -0.2059 2.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1688 -125.2063 -110.6275 4.1130 5.2096 -4.2836

JOB |

Energies

Energy Value Units
SCF Done: -1211.22295532 Eh
Zero-point correction 0.319984 Eh
Thermal correction to Energy 0.339286 Eh
Thermal correction to Enthalpy 0.340230 Eh
Thermal correction to Gibbs Free Energy 0.271544 Eh
Sum of electronic and zero-point Energies -1210.902972 Eh
Sum of electronic and thermal Energies -1210.883670 Eh
Sum of electronic and thermal Enthalpies -1210.882725 Eh
Sum of electronic and thermal Free Energies -1210.951412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 2.5890 -0.2059 2.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1688 -125.2063 -110.6275 4.1130 5.2096 -4.2836

JOB |

Energies

Energy Value Units
SCF Done: -1211.22295532 Eh

Energy Value Units
HF -1211.2229553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 2.5890 -0.2059 2.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1688 -125.2063 -110.6275 4.1130 5.2096 -4.2836

JOB |

Energies

Energy Value Units
SCF Done: -1211.22295532 Eh

Energy Value Units
HF -1211.2229553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 2.5890 -0.2059 2.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1688 -125.2063 -110.6275 4.1130 5.2096 -4.2836

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.27769441 Eh

Energy Value Units
HF -1211.2776944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 2.5520 -0.1949 2.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9603 -124.8770 -110.4829 3.6899 4.8731 -4.0679

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