GENERAL INFO

Title: benzobicyclon_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377685
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

JOB |

Energies

Energy Value Units
SCF Done: -2407.62379425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8811 -1.1600 0.5343 3.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5132 -187.8939 -197.5036 6.7203 17.1469 -4.2286

JOB |

Energies

Energy Value Units
SCF Done: -2407.62379425 Eh
Zero-point correction 0.362931 Eh
Thermal correction to Energy 0.388915 Eh
Thermal correction to Enthalpy 0.389859 Eh
Thermal correction to Gibbs Free Energy 0.305280 Eh
Sum of electronic and zero-point Energies -2407.260864 Eh
Sum of electronic and thermal Energies -2407.234879 Eh
Sum of electronic and thermal Enthalpies -2407.233935 Eh
Sum of electronic and thermal Free Energies -2407.318514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8811 -1.1600 0.5343 3.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5132 -187.8939 -197.5036 6.7203 17.1469 -4.2286

JOB |

Energies

Energy Value Units
SCF Done: -2407.62379425 Eh

Energy Value Units
HF -2407.6237943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8811 -1.1600 0.5343 3.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5132 -187.8939 -197.5036 6.7203 17.1469 -4.2286

JOB |

Energies

Energy Value Units
SCF Done: -2407.62379425 Eh

Energy Value Units
HF -2407.6237943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8811 -1.1600 0.5343 3.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5132 -187.8939 -197.5036 6.7203 17.1469 -4.2286

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.76225286 Eh

Energy Value Units
HF -2407.7622529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7568 -1.0312 0.6168 3.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2297 -187.0425 -196.4649 6.1986 16.5265 -4.1172

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