GENERAL INFO

Title: mcpa_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244865
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: -1034.47975012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8924 0.9263 -0.1882 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8818 -76.3049 -84.4186 -8.4799 1.3975 0.3080

JOB |

Energies

Energy Value Units
SCF Done: -1034.47975012 Eh
Zero-point correction 0.164875 Eh
Thermal correction to Energy 0.177442 Eh
Thermal correction to Enthalpy 0.178386 Eh
Thermal correction to Gibbs Free Energy 0.124204 Eh
Sum of electronic and zero-point Energies -1034.314875 Eh
Sum of electronic and thermal Energies -1034.302308 Eh
Sum of electronic and thermal Enthalpies -1034.301364 Eh
Sum of electronic and thermal Free Energies -1034.355546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8924 0.9263 -0.1882 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8818 -76.3049 -84.4186 -8.4799 1.3975 0.3080

JOB |

Energies

Energy Value Units
SCF Done: -1034.47975012 Eh

Energy Value Units
HF -1034.4797501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8924 0.9263 -0.1882 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8818 -76.3049 -84.4186 -8.4799 1.3975 0.3080

JOB |

Energies

Energy Value Units
SCF Done: -1034.47975012 Eh

Energy Value Units
HF -1034.4797501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8924 0.9263 -0.1882 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8818 -76.3049 -84.4186 -8.4799 1.3975 0.3080

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.52386893 Eh

Energy Value Units
HF -1034.5238689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9008 1.0898 -0.1902 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4062 -76.2478 -84.0667 -8.7137 1.3986 0.2945

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