GENERAL INFO

Title: tridiphane_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256587
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl5O
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: -2761.73307724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5298 0.8975 1.4843 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0712 -128.7821 -135.1673 -0.6979 7.5031 6.8320

JOB |

Energies

Energy Value Units
SCF Done: -2761.73307724 Eh
Zero-point correction 0.146885 Eh
Thermal correction to Energy 0.162584 Eh
Thermal correction to Enthalpy 0.163528 Eh
Thermal correction to Gibbs Free Energy 0.101110 Eh
Sum of electronic and zero-point Energies -2761.586192 Eh
Sum of electronic and thermal Energies -2761.570493 Eh
Sum of electronic and thermal Enthalpies -2761.569549 Eh
Sum of electronic and thermal Free Energies -2761.631967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5298 0.8975 1.4843 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0712 -128.7821 -135.1673 -0.6979 7.5031 6.8320

JOB |

Energies

Energy Value Units
SCF Done: -2761.73307724 Eh

Energy Value Units
HF -2761.7330772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5298 0.8975 1.4843 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0712 -128.7821 -135.1673 -0.6979 7.5031 6.8320

JOB |

Energies

Energy Value Units
SCF Done: -2761.73307724 Eh

Energy Value Units
HF -2761.7330772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5298 0.8975 1.4843 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0712 -128.7821 -135.1673 -0.6979 7.5031 6.8320

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2761.78895420 Eh

Energy Value Units
HF -2761.7889542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5549 0.8632 1.4642 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6172 -128.4132 -134.3059 -0.6410 7.0933 6.5575

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