GENERAL INFO

Title: Rotenone_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346399
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: -1341.40137719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 -2.9743 1.2034 3.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7494 -166.4330 -163.0917 -0.3447 3.1978 -2.1506

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Energies

Energy Value Units
SCF Done: -1341.40137719 Eh
Zero-point correction 0.407842 Eh
Thermal correction to Energy 0.432928 Eh
Thermal correction to Enthalpy 0.433872 Eh
Thermal correction to Gibbs Free Energy 0.351537 Eh
Sum of electronic and zero-point Energies -1340.993535 Eh
Sum of electronic and thermal Energies -1340.968449 Eh
Sum of electronic and thermal Enthalpies -1340.967505 Eh
Sum of electronic and thermal Free Energies -1341.049840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 -2.9743 1.2034 3.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7494 -166.4330 -163.0917 -0.3447 3.1978 -2.1506

JOB |

Energies

Energy Value Units
SCF Done: -1341.40137719 Eh

Energy Value Units
HF -1341.4013772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 -2.9743 1.2034 3.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7494 -166.4330 -163.0917 -0.3447 3.1978 -2.1506

JOB |

Energies

Energy Value Units
SCF Done: -1341.40137719 Eh

Energy Value Units
HF -1341.4013772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 -2.9743 1.2034 3.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7494 -166.4330 -163.0917 -0.3447 3.1978 -2.1506

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1341.49788240 Eh

Energy Value Units
HF -1341.4978824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0913 -2.9895 1.0612 3.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6638 -166.7444 -162.6326 -0.1842 3.2490 -2.3177

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