GENERAL INFO

Title: Spiropidion_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347151
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: -1762.74299563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6766 4.1054 0.3732 5.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4808 -186.0410 -174.4055 -11.3637 1.6639 -0.5219

JOB |

Energies

Energy Value Units
SCF Done: -1762.74299563 Eh
Zero-point correction 0.458684 Eh
Thermal correction to Energy 0.488126 Eh
Thermal correction to Enthalpy 0.489070 Eh
Thermal correction to Gibbs Free Energy 0.397350 Eh
Sum of electronic and zero-point Energies -1762.284311 Eh
Sum of electronic and thermal Energies -1762.254870 Eh
Sum of electronic and thermal Enthalpies -1762.253926 Eh
Sum of electronic and thermal Free Energies -1762.345646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6766 4.1054 0.3732 5.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4809 -186.0410 -174.4055 -11.3637 1.6639 -0.5219

JOB |

Energies

Energy Value Units
SCF Done: -1762.74299563 Eh

Energy Value Units
HF -1762.7429956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6766 4.1054 0.3732 5.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4808 -186.0410 -174.4055 -11.3637 1.6639 -0.5219

JOB |

Energies

Energy Value Units
SCF Done: -1762.74299563 Eh

Energy Value Units
HF -1762.7429956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6766 4.1054 0.3732 5.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4808 -186.0410 -174.4055 -11.3637 1.6639 -0.5219

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1762.83674699 Eh

Energy Value Units
HF -1762.836747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6719 4.0327 0.4471 5.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4963 -185.5916 -174.2595 -11.0384 1.5758 -0.4020

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