GENERAL INFO

Title: chlorpropham_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370174
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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: -1053.94329423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6687 3.3272 0.3299 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2978 -87.4367 -92.9363 -6.1714 -0.8642 0.2851

JOB |

Energies

Energy Value Units
SCF Done: -1053.94329423 Eh
Zero-point correction 0.206478 Eh
Thermal correction to Energy 0.220317 Eh
Thermal correction to Enthalpy 0.221261 Eh
Thermal correction to Gibbs Free Energy 0.164184 Eh
Sum of electronic and zero-point Energies -1053.736816 Eh
Sum of electronic and thermal Energies -1053.722977 Eh
Sum of electronic and thermal Enthalpies -1053.722033 Eh
Sum of electronic and thermal Free Energies -1053.779110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6687 3.3272 0.3299 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2978 -87.4367 -92.9363 -6.1714 -0.8642 0.2851

JOB |

Energies

Energy Value Units
SCF Done: -1053.94329423 Eh

Energy Value Units
HF -1053.9432942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6687 3.3272 0.3299 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2978 -87.4367 -92.9363 -6.1714 -0.8642 0.2851

JOB |

Energies

Energy Value Units
SCF Done: -1053.94329423 Eh

Energy Value Units
HF -1053.9432942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6687 3.3272 0.3299 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2978 -87.4367 -92.9363 -6.1714 -0.8642 0.2851

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.99017389 Eh

Energy Value Units
HF -1053.9901739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6749 3.2987 0.3160 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5185 -87.3730 -92.5278 -5.8477 -0.8551 0.2619

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