GENERAL INFO

Title: Afidopyropen_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351865
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C33H39NO9
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: -2013.40008047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1359 0.0448 1.6065 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9873 -257.2461 -273.6324 -7.2317 3.5552 -3.5397

JOB |

Energies

Energy Value Units
SCF Done: -2013.40008047 Eh
Zero-point correction 0.681459 Eh
Thermal correction to Energy 0.720426 Eh
Thermal correction to Enthalpy 0.721370 Eh
Thermal correction to Gibbs Free Energy 0.609772 Eh
Sum of electronic and zero-point Energies -2012.718622 Eh
Sum of electronic and thermal Energies -2012.679654 Eh
Sum of electronic and thermal Enthalpies -2012.678710 Eh
Sum of electronic and thermal Free Energies -2012.790309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1359 0.0448 1.6065 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9873 -257.2461 -273.6324 -7.2317 3.5552 -3.5397

JOB |

Energies

Energy Value Units
SCF Done: -2013.40008047 Eh

Energy Value Units
HF -2013.4000805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1359 0.0448 1.6065 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9873 -257.2461 -273.6324 -7.2317 3.5552 -3.5397

JOB |

Energies

Energy Value Units
SCF Done: -2013.40008047 Eh

Energy Value Units
HF -2013.4000805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1359 0.0448 1.6065 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9873 -257.2461 -273.6324 -7.2317 3.5552 -3.5397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.53440445 Eh

Energy Value Units
HF -2013.5344044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1211 0.0698 1.6889 2.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8666 -256.2973 -272.4026 -7.3370 3.5138 -3.5607

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