GENERAL INFO

Title: acetochlor_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369683
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1211.23649914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1130 -5.3945 -0.1705 5.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1678 -139.5214 -109.4740 5.8879 -6.8647 4.9103

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Energies

Energy Value Units
SCF Done: -1211.23649914 Eh
Zero-point correction 0.319781 Eh
Thermal correction to Energy 0.338908 Eh
Thermal correction to Enthalpy 0.339852 Eh
Thermal correction to Gibbs Free Energy 0.272086 Eh
Sum of electronic and zero-point Energies -1210.916718 Eh
Sum of electronic and thermal Energies -1210.897591 Eh
Sum of electronic and thermal Enthalpies -1210.896647 Eh
Sum of electronic and thermal Free Energies -1210.964413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1130 -5.3945 -0.1705 5.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1678 -139.5214 -109.4740 5.8879 -6.8647 4.9103

JOB |

Energies

Energy Value Units
SCF Done: -1211.23649914 Eh

Energy Value Units
HF -1211.2364991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1130 -5.3945 -0.1705 5.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1678 -139.5214 -109.4740 5.8879 -6.8647 4.9103

JOB |

Energies

Energy Value Units
SCF Done: -1211.23649914 Eh

Energy Value Units
HF -1211.2364991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1130 -5.3945 -0.1705 5.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1678 -139.5214 -109.4740 5.8879 -6.8647 4.9103

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.28994888 Eh

Energy Value Units
HF -1211.2899489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0349 -5.3917 -0.1412 5.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1749 -139.0988 -109.3834 5.5590 -6.6816 4.7168

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