GENERAL INFO

Title: mcpa_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244864
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

JOB |

Energies

Energy Value Units
SCF Done: -1034.48121950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2583 -3.3866 -0.0013 4.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0716 -78.2465 -84.4213 15.5096 0.0118 0.0048

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Energies

Energy Value Units
SCF Done: -1034.48121950 Eh
Zero-point correction 0.165145 Eh
Thermal correction to Energy 0.177625 Eh
Thermal correction to Enthalpy 0.178570 Eh
Thermal correction to Gibbs Free Energy 0.124909 Eh
Sum of electronic and zero-point Energies -1034.316074 Eh
Sum of electronic and thermal Energies -1034.303594 Eh
Sum of electronic and thermal Enthalpies -1034.302650 Eh
Sum of electronic and thermal Free Energies -1034.356311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2583 -3.3866 -0.0013 4.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0716 -78.2465 -84.4213 15.5096 0.0118 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1034.48121950 Eh

Energy Value Units
HF -1034.4812195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2583 -3.3866 -0.0013 4.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0716 -78.2465 -84.4213 15.5096 0.0118 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1034.48121950 Eh

Energy Value Units
HF -1034.4812195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2583 -3.3866 -0.0013 4.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0716 -78.2465 -84.4213 15.5096 0.0118 0.0048

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1034.52534736 Eh

Energy Value Units
HF -1034.5253474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2813 -3.3290 -0.0008 4.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5546 -78.0341 -84.0647 15.5858 0.0107 0.0046

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