GENERAL INFO

Title: Afidopyropen_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351866
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: -2013.39967725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5740 1.0356 -1.1891 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7480 -269.6961 -262.4577 -5.1806 12.8399 -13.7457

JOB |

Energies

Energy Value Units
SCF Done: -2013.39967725 Eh
Zero-point correction 0.681197 Eh
Thermal correction to Energy 0.720475 Eh
Thermal correction to Enthalpy 0.721419 Eh
Thermal correction to Gibbs Free Energy 0.606898 Eh
Sum of electronic and zero-point Energies -2012.718480 Eh
Sum of electronic and thermal Energies -2012.679202 Eh
Sum of electronic and thermal Enthalpies -2012.678258 Eh
Sum of electronic and thermal Free Energies -2012.792779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5740 1.0356 -1.1891 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7480 -269.6961 -262.4577 -5.1806 12.8399 -13.7457

JOB |

Energies

Energy Value Units
SCF Done: -2013.39967725 Eh

Energy Value Units
HF -2013.3996772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5740 1.0356 -1.1891 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7480 -269.6961 -262.4577 -5.1806 12.8399 -13.7457

JOB |

Energies

Energy Value Units
SCF Done: -2013.39967725 Eh

Energy Value Units
HF -2013.3996772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5740 1.0356 -1.1891 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7480 -269.6961 -262.4577 -5.1806 12.8399 -13.7457

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.53395486 Eh

Energy Value Units
HF -2013.5339549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5888 1.0881 -1.1119 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2884 -268.6613 -261.4672 -5.1876 12.4082 -13.5973

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