GENERAL INFO

Title: indanofan_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369452
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17ClO3
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: -1458.56914466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9819 4.7032 0.4455 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4945 -149.3302 -150.2784 -6.3069 -1.2850 -5.5912

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Energies

Energy Value Units
SCF Done: -1458.56914466 Eh
Zero-point correction 0.319909 Eh
Thermal correction to Energy 0.340785 Eh
Thermal correction to Enthalpy 0.341729 Eh
Thermal correction to Gibbs Free Energy 0.268885 Eh
Sum of electronic and zero-point Energies -1458.249236 Eh
Sum of electronic and thermal Energies -1458.228359 Eh
Sum of electronic and thermal Enthalpies -1458.227415 Eh
Sum of electronic and thermal Free Energies -1458.300260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9819 4.7032 0.4455 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4945 -149.3302 -150.2784 -6.3069 -1.2850 -5.5912

JOB |

Energies

Energy Value Units
SCF Done: -1458.56914466 Eh

Energy Value Units
HF -1458.5691447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9819 4.7032 0.4455 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4945 -149.3302 -150.2784 -6.3069 -1.2850 -5.5912

JOB |

Energies

Energy Value Units
SCF Done: -1458.56914466 Eh

Energy Value Units
HF -1458.5691447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9819 4.7032 0.4455 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4945 -149.3302 -150.2784 -6.3069 -1.2850 -5.5912

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1458.64034923 Eh

Energy Value Units
HF -1458.6403492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9912 4.6066 0.4462 5.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3312 -148.3650 -150.2075 -6.1830 -1.1937 -5.4557

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