GENERAL INFO

Title: mcpa_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244863
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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: -1034.48121970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2569 -3.3850 0.0010 4.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0789 -78.2464 -84.4220 -15.4995 0.0036 0.0038

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Energies

Energy Value Units
SCF Done: -1034.48121970 Eh
Zero-point correction 0.165146 Eh
Thermal correction to Energy 0.177624 Eh
Thermal correction to Enthalpy 0.178568 Eh
Thermal correction to Gibbs Free Energy 0.124916 Eh
Sum of electronic and zero-point Energies -1034.316074 Eh
Sum of electronic and thermal Energies -1034.303596 Eh
Sum of electronic and thermal Enthalpies -1034.302652 Eh
Sum of electronic and thermal Free Energies -1034.356303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2569 -3.3850 0.0010 4.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0789 -78.2463 -84.4220 -15.4995 0.0036 0.0038

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Energies

Energy Value Units
SCF Done: -1034.48121970 Eh

Energy Value Units
HF -1034.4812197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2569 -3.3850 0.0010 4.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0789 -78.2463 -84.4220 -15.4995 0.0036 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1034.48121970 Eh

Energy Value Units
HF -1034.4812197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2569 -3.3850 0.0010 4.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0789 -78.2463 -84.4220 -15.4995 0.0036 0.0038

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1034.52534647 Eh

Energy Value Units
HF -1034.5253465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2800 -3.3274 0.0010 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5618 -78.0339 -84.0654 -15.5760 0.0038 0.0037

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