GENERAL INFO

Title: benzobicyclon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377678
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H19ClO4S2
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: -2407.65605138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2032 8.5316 -1.0257 15.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8755 -198.8634 -187.5015 22.1109 -20.3208 2.1724

JOB |

Energies

Energy Value Units
SCF Done: -2407.65605138 Eh
Zero-point correction 0.362251 Eh
Thermal correction to Energy 0.388368 Eh
Thermal correction to Enthalpy 0.389312 Eh
Thermal correction to Gibbs Free Energy 0.303175 Eh
Sum of electronic and zero-point Energies -2407.293801 Eh
Sum of electronic and thermal Energies -2407.267684 Eh
Sum of electronic and thermal Enthalpies -2407.266740 Eh
Sum of electronic and thermal Free Energies -2407.352877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2032 8.5316 -1.0257 15.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8755 -198.8634 -187.5015 22.1109 -20.3208 2.1724

JOB |

Energies

Energy Value Units
SCF Done: -2407.65605138 Eh

Energy Value Units
HF -2407.6560514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2032 8.5316 -1.0257 15.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8755 -198.8634 -187.5015 22.1109 -20.3208 2.1724

JOB |

Energies

Energy Value Units
SCF Done: -2407.65605138 Eh

Energy Value Units
HF -2407.6560514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2032 8.5316 -1.0257 15.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8755 -198.8634 -187.5015 22.1109 -20.3208 2.1724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.79030783 Eh

Energy Value Units
HF -2407.7903078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0178 8.2403 -0.9119 15.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9915 -197.7000 -186.5537 21.0345 -19.6607 2.0934

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