GENERAL INFO

Title: mcpb_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378073
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: -1113.14404194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7543 -3.1391 0.0677 4.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8220 -93.8036 -97.3063 18.2498 -0.3667 0.3093

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Energies

Energy Value Units
SCF Done: -1113.14404194 Eh
Zero-point correction 0.221604 Eh
Thermal correction to Energy 0.236969 Eh
Thermal correction to Enthalpy 0.237913 Eh
Thermal correction to Gibbs Free Energy 0.175226 Eh
Sum of electronic and zero-point Energies -1112.922438 Eh
Sum of electronic and thermal Energies -1112.907073 Eh
Sum of electronic and thermal Enthalpies -1112.906129 Eh
Sum of electronic and thermal Free Energies -1112.968816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7543 -3.1391 0.0677 4.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8220 -93.8036 -97.3063 18.2498 -0.3667 0.3093

JOB |

Energies

Energy Value Units
SCF Done: -1113.14404194 Eh

Energy Value Units
HF -1113.1440419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7543 -3.1391 0.0677 4.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8220 -93.8036 -97.3063 18.2498 -0.3667 0.3093

JOB |

Energies

Energy Value Units
SCF Done: -1113.14404194 Eh

Energy Value Units
HF -1113.1440419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7543 -3.1391 0.0677 4.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8220 -93.8036 -97.3063 18.2498 -0.3667 0.3093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.19248697 Eh

Energy Value Units
HF -1113.192487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7933 -3.0837 0.0699 4.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5212 -93.5399 -96.9194 18.5462 -0.3775 0.2990

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