GENERAL INFO

Title: benzobicyclon_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377684
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: -2407.62379423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8819 -1.1610 -0.5353 3.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5167 -187.8915 -197.5009 -6.7218 17.1375 4.2294

JOB |

Energies

Energy Value Units
SCF Done: -2407.62379423 Eh
Zero-point correction 0.362930 Eh
Thermal correction to Energy 0.388915 Eh
Thermal correction to Enthalpy 0.389859 Eh
Thermal correction to Gibbs Free Energy 0.305276 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 -2407.318518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8819 -1.1610 -0.5353 3.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5167 -187.8915 -197.5009 -6.7218 17.1375 4.2294

JOB |

Energies

Energy Value Units
SCF Done: -2407.62379423 Eh

Energy Value Units
HF -2407.6237942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8819 -1.1610 -0.5353 3.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5168 -187.8915 -197.5009 -6.7218 17.1375 4.2294

JOB |

Energies

Energy Value Units
SCF Done: -2407.62379423 Eh

Energy Value Units
HF -2407.6237942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8819 -1.1610 -0.5353 3.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5167 -187.8915 -197.5009 -6.7218 17.1375 4.2294

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.76225429 Eh

Energy Value Units
HF -2407.7622543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7575 -1.0322 -0.6177 3.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2332 -187.0403 -196.4622 -6.2000 16.5174 4.1180

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