GENERAL INFO

Title: mcpb_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244850
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

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Energies

Energy Value Units
SCF Done: -1113.14407763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1340 0.0747 -2.7923 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9413 -87.4479 -102.1085 -9.5228 -7.6385 0.1106

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Energies

Energy Value Units
SCF Done: -1113.14407763 Eh
Zero-point correction 0.221847 Eh
Thermal correction to Energy 0.236981 Eh
Thermal correction to Enthalpy 0.237925 Eh
Thermal correction to Gibbs Free Energy 0.176802 Eh
Sum of electronic and zero-point Energies -1112.922230 Eh
Sum of electronic and thermal Energies -1112.907096 Eh
Sum of electronic and thermal Enthalpies -1112.906152 Eh
Sum of electronic and thermal Free Energies -1112.967276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1340 0.0747 -2.7923 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9413 -87.4479 -102.1085 -9.5229 -7.6385 0.1106

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Energies

Energy Value Units
SCF Done: -1113.14407763 Eh

Energy Value Units
HF -1113.1440776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1340 0.0747 -2.7923 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9413 -87.4479 -102.1085 -9.5228 -7.6385 0.1106

JOB |

Energies

Energy Value Units
SCF Done: -1113.14407763 Eh

Energy Value Units
HF -1113.1440776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1340 0.0747 -2.7923 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9413 -87.4479 -102.1085 -9.5228 -7.6385 0.1106

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19246718 Eh

Energy Value Units
HF -1113.1924672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1963 0.1925 -2.8352 5.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1211 -87.3668 -101.6590 -9.5142 -7.9557 0.1629

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