GENERAL INFO

Title: acetochlor_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369696
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: -1211.22240641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 -2.4768 -0.8001 2.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7006 -127.5369 -109.8183 -2.6210 4.4822 2.6238

JOB |

Energies

Energy Value Units
SCF Done: -1211.22240641 Eh
Zero-point correction 0.319969 Eh
Thermal correction to Energy 0.339265 Eh
Thermal correction to Enthalpy 0.340209 Eh
Thermal correction to Gibbs Free Energy 0.271725 Eh
Sum of electronic and zero-point Energies -1210.902437 Eh
Sum of electronic and thermal Energies -1210.883142 Eh
Sum of electronic and thermal Enthalpies -1210.882198 Eh
Sum of electronic and thermal Free Energies -1210.950681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 -2.4768 -0.8001 2.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7007 -127.5369 -109.8183 -2.6210 4.4822 2.6238

JOB |

Energies

Energy Value Units
SCF Done: -1211.22240641 Eh

Energy Value Units
HF -1211.2224064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 -2.4768 -0.8001 2.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7006 -127.5369 -109.8183 -2.6210 4.4822 2.6238

JOB |

Energies

Energy Value Units
SCF Done: -1211.22240641 Eh

Energy Value Units
HF -1211.2224064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 -2.4768 -0.8001 2.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7006 -127.5369 -109.8183 -2.6210 4.4822 2.6238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.27721300 Eh

Energy Value Units
HF -1211.277213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5008 -2.4406 -0.7571 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6634 -126.9673 -109.7636 -2.2178 4.2768 2.3839

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