GENERAL INFO

Title: mcpb_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378077
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1113.14491827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8105 1.6825 -0.7665 4.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2046 -94.2890 -90.9813 4.3989 2.3542 1.2827

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Energies

Energy Value Units
SCF Done: -1113.14491827 Eh
Zero-point correction 0.222016 Eh
Thermal correction to Energy 0.237014 Eh
Thermal correction to Enthalpy 0.237959 Eh
Thermal correction to Gibbs Free Energy 0.177274 Eh
Sum of electronic and zero-point Energies -1112.922902 Eh
Sum of electronic and thermal Energies -1112.907904 Eh
Sum of electronic and thermal Enthalpies -1112.906960 Eh
Sum of electronic and thermal Free Energies -1112.967644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8105 1.6825 -0.7665 4.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2046 -94.2890 -90.9813 4.3989 2.3542 1.2827

JOB |

Energies

Energy Value Units
SCF Done: -1113.14491827 Eh

Energy Value Units
HF -1113.1449183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8105 1.6825 -0.7665 4.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2046 -94.2890 -90.9813 4.3989 2.3542 1.2827

JOB |

Energies

Energy Value Units
SCF Done: -1113.14491827 Eh

Energy Value Units
HF -1113.1449183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8105 1.6825 -0.7665 4.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2046 -94.2890 -90.9813 4.3989 2.3542 1.2827

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19318828 Eh

Energy Value Units
HF -1113.1931883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8717 1.8354 -0.7703 4.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4988 -94.1489 -90.6549 4.6378 2.4406 1.2899

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