GENERAL INFO

Title: mecoprop_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378071
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: -1073.79842421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3014 1.5339 0.3408 2.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8914 -90.1379 -86.1684 2.5230 0.4776 -1.5206

JOB |

Energies

Energy Value Units
SCF Done: -1073.79842421 Eh
Zero-point correction 0.193480 Eh
Thermal correction to Energy 0.207400 Eh
Thermal correction to Enthalpy 0.208345 Eh
Thermal correction to Gibbs Free Energy 0.151368 Eh
Sum of electronic and zero-point Energies -1073.604944 Eh
Sum of electronic and thermal Energies -1073.591024 Eh
Sum of electronic and thermal Enthalpies -1073.590080 Eh
Sum of electronic and thermal Free Energies -1073.647057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3014 1.5339 0.3408 2.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8914 -90.1379 -86.1684 2.5230 0.4776 -1.5206

JOB |

Energies

Energy Value Units
SCF Done: -1073.79842421 Eh

Energy Value Units
HF -1073.7984242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3014 1.5339 0.3408 2.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8914 -90.1379 -86.1684 2.5230 0.4776 -1.5206

JOB |

Energies

Energy Value Units
SCF Done: -1073.79842421 Eh

Energy Value Units
HF -1073.7984242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3014 1.5339 0.3408 2.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8914 -90.1379 -86.1684 2.5230 0.4776 -1.5206

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.84649564 Eh

Energy Value Units
HF -1073.8464956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2779 1.6225 0.3455 2.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9540 -90.0282 -85.8301 2.6828 0.4976 -1.4749

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