GENERAL INFO

Title: Spiropidion_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347150
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H27ClN2O5
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: -1762.74242780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0781 -2.8024 0.1982 4.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5016 -185.5968 -174.2722 14.5546 1.6233 0.8378

JOB |

Energies

Energy Value Units
SCF Done: -1762.74242780 Eh
Zero-point correction 0.458568 Eh
Thermal correction to Energy 0.488092 Eh
Thermal correction to Enthalpy 0.489036 Eh
Thermal correction to Gibbs Free Energy 0.396887 Eh
Sum of electronic and zero-point Energies -1762.283860 Eh
Sum of electronic and thermal Energies -1762.254336 Eh
Sum of electronic and thermal Enthalpies -1762.253391 Eh
Sum of electronic and thermal Free Energies -1762.345541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0781 -2.8024 0.1982 4.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5016 -185.5968 -174.2722 14.5546 1.6233 0.8378

JOB |

Energies

Energy Value Units
SCF Done: -1762.74242780 Eh

Energy Value Units
HF -1762.7424278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0781 -2.8024 0.1982 4.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5016 -185.5968 -174.2722 14.5546 1.6233 0.8378

JOB |

Energies

Energy Value Units
SCF Done: -1762.74242780 Eh

Energy Value Units
HF -1762.7424278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0781 -2.8024 0.1982 4.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5016 -185.5968 -174.2722 14.5546 1.6233 0.8378

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1762.83654147 Eh

Energy Value Units
HF -1762.8365415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0471 -2.8144 0.2806 4.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6809 -185.0586 -174.1529 13.8817 1.5787 0.7040

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