GENERAL INFO

Title: mcpb_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378074
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: -1113.14417680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1101 -1.1782 -3.5594 6.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6227 -84.3930 -101.9322 -7.1716 -5.3287 0.7044

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Energies

Energy Value Units
SCF Done: -1113.14417680 Eh
Zero-point correction 0.222232 Eh
Thermal correction to Energy 0.237243 Eh
Thermal correction to Enthalpy 0.238187 Eh
Thermal correction to Gibbs Free Energy 0.176881 Eh
Sum of electronic and zero-point Energies -1112.921944 Eh
Sum of electronic and thermal Energies -1112.906934 Eh
Sum of electronic and thermal Enthalpies -1112.905990 Eh
Sum of electronic and thermal Free Energies -1112.967296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1101 -1.1782 -3.5594 6.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6227 -84.3930 -101.9322 -7.1716 -5.3286 0.7044

JOB |

Energies

Energy Value Units
SCF Done: -1113.14417680 Eh

Energy Value Units
HF -1113.1441768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1101 -1.1782 -3.5594 6.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6227 -84.3930 -101.9322 -7.1716 -5.3287 0.7044

JOB |

Energies

Energy Value Units
SCF Done: -1113.14417680 Eh

Energy Value Units
HF -1113.1441768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1101 -1.1782 -3.5594 6.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6227 -84.3930 -101.9322 -7.1716 -5.3287 0.7044

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19240883 Eh

Energy Value Units
HF -1113.1924088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2052 -1.0821 -3.6191 6.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5272 -84.3760 -101.6617 -7.2037 -5.5163 0.6390

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