GENERAL INFO

Title: mecoprop_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244844
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: -1073.79806949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4847 -0.1760 -1.4957 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1499 -81.2961 -94.2995 -5.8944 -3.0583 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1073.79806949 Eh
Zero-point correction 0.193367 Eh
Thermal correction to Energy 0.207293 Eh
Thermal correction to Enthalpy 0.208238 Eh
Thermal correction to Gibbs Free Energy 0.151172 Eh
Sum of electronic and zero-point Energies -1073.604703 Eh
Sum of electronic and thermal Energies -1073.590776 Eh
Sum of electronic and thermal Enthalpies -1073.589832 Eh
Sum of electronic and thermal Free Energies -1073.646898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4847 -0.1760 -1.4957 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1499 -81.2961 -94.2995 -5.8944 -3.0583 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1073.79806949 Eh

Energy Value Units
HF -1073.7980695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4847 -0.1760 -1.4957 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1499 -81.2961 -94.2995 -5.8944 -3.0583 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1073.79806949 Eh

Energy Value Units
HF -1073.7980695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4847 -0.1760 -1.4957 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1499 -81.2961 -94.2995 -5.8944 -3.0583 0.0123

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.84615586 Eh

Energy Value Units
HF -1073.8461559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4840 -0.1133 -1.5372 3.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1303 -81.2391 -93.9261 -5.8045 -3.2512 0.0889

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