GENERAL INFO

Title: benzobicyclon_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377686
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: -2407.62114334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2118 -1.7602 1.7475 9.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5893 -192.3000 -187.1917 -31.0217 0.2862 -3.4200

JOB |

Energies

Energy Value Units
SCF Done: -2407.62114334 Eh
Zero-point correction 0.362699 Eh
Thermal correction to Energy 0.388940 Eh
Thermal correction to Enthalpy 0.389884 Eh
Thermal correction to Gibbs Free Energy 0.303260 Eh
Sum of electronic and zero-point Energies -2407.258444 Eh
Sum of electronic and thermal Energies -2407.232204 Eh
Sum of electronic and thermal Enthalpies -2407.231259 Eh
Sum of electronic and thermal Free Energies -2407.317883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2118 -1.7602 1.7475 9.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5893 -192.3000 -187.1917 -31.0217 0.2862 -3.4200

JOB |

Energies

Energy Value Units
SCF Done: -2407.62114334 Eh

Energy Value Units
HF -2407.6211433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2118 -1.7602 1.7475 9.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5893 -192.3000 -187.1917 -31.0217 0.2862 -3.4200

JOB |

Energies

Energy Value Units
SCF Done: -2407.62114334 Eh

Energy Value Units
HF -2407.6211433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2118 -1.7602 1.7475 9.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5893 -192.3000 -187.1917 -31.0217 0.2862 -3.4200

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.75977761 Eh

Energy Value Units
HF -2407.7597776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9805 -1.6597 1.7110 9.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1739 -191.2819 -186.4259 -29.5336 0.1443 -3.2774

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