GENERAL INFO

Title: Rotenone_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346397
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22O6
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: -1341.40048158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 -3.3147 1.2317 4.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8211 -164.8646 -162.7563 -2.7373 1.0906 -2.4081

JOB |

Energies

Energy Value Units
SCF Done: -1341.40048158 Eh
Zero-point correction 0.407804 Eh
Thermal correction to Energy 0.432902 Eh
Thermal correction to Enthalpy 0.433846 Eh
Thermal correction to Gibbs Free Energy 0.351625 Eh
Sum of electronic and zero-point Energies -1340.992677 Eh
Sum of electronic and thermal Energies -1340.967580 Eh
Sum of electronic and thermal Enthalpies -1340.966636 Eh
Sum of electronic and thermal Free Energies -1341.048856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 -3.3147 1.2317 4.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8211 -164.8646 -162.7563 -2.7373 1.0906 -2.4081

JOB |

Energies

Energy Value Units
SCF Done: -1341.40048158 Eh

Energy Value Units
HF -1341.4004816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 -3.3147 1.2317 4.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8211 -164.8646 -162.7563 -2.7373 1.0906 -2.4081

JOB |

Energies

Energy Value Units
SCF Done: -1341.40048158 Eh

Energy Value Units
HF -1341.4004816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 -3.3147 1.2317 4.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8211 -164.8646 -162.7563 -2.7373 1.0906 -2.4081

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1341.49705052 Eh

Energy Value Units
HF -1341.4970505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9581 -3.3540 1.0986 4.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8184 -165.2394 -162.2368 -2.5361 1.2149 -2.4129

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