GENERAL INFO

Title: mecoprop_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244846
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11ClO3
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: -1073.79508873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7855 -1.9348 0.3640 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5167 -87.5497 -90.1629 9.1076 1.0799 0.8668

JOB |

Energies

Energy Value Units
SCF Done: -1073.79508873 Eh
Zero-point correction 0.193251 Eh
Thermal correction to Energy 0.207234 Eh
Thermal correction to Enthalpy 0.208178 Eh
Thermal correction to Gibbs Free Energy 0.150838 Eh
Sum of electronic and zero-point Energies -1073.601838 Eh
Sum of electronic and thermal Energies -1073.587855 Eh
Sum of electronic and thermal Enthalpies -1073.586911 Eh
Sum of electronic and thermal Free Energies -1073.644251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7855 -1.9348 0.3640 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5167 -87.5497 -90.1629 9.1076 1.0799 0.8668

JOB |

Energies

Energy Value Units
SCF Done: -1073.79508873 Eh

Energy Value Units
HF -1073.7950887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7855 -1.9348 0.3640 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5167 -87.5497 -90.1629 9.1076 1.0799 0.8668

JOB |

Energies

Energy Value Units
SCF Done: -1073.79508873 Eh

Energy Value Units
HF -1073.7950887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7855 -1.9348 0.3640 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5167 -87.5497 -90.1629 9.1076 1.0799 0.8668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.84319313 Eh

Energy Value Units
HF -1073.8431931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7580 -1.9098 0.3785 3.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8256 -87.3367 -89.7997 9.2546 1.0172 0.8769

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