GENERAL INFO

Title: Spiropidion_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347147
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: -1762.74019830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6872 3.1642 0.1691 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7471 -181.7655 -174.2945 -14.2231 1.3943 -1.1891

JOB |

Energies

Energy Value Units
SCF Done: -1762.74019830 Eh
Zero-point correction 0.458185 Eh
Thermal correction to Energy 0.487994 Eh
Thermal correction to Enthalpy 0.488939 Eh
Thermal correction to Gibbs Free Energy 0.394657 Eh
Sum of electronic and zero-point Energies -1762.282013 Eh
Sum of electronic and thermal Energies -1762.252204 Eh
Sum of electronic and thermal Enthalpies -1762.251260 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
4.6872 3.1642 0.1691 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7471 -181.7655 -174.2945 -14.2231 1.3943 -1.1891

JOB |

Energies

Energy Value Units
SCF Done: -1762.74019830 Eh

Energy Value Units
HF -1762.7401983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6872 3.1642 0.1691 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7471 -181.7655 -174.2945 -14.2231 1.3943 -1.1891

JOB |

Energies

Energy Value Units
SCF Done: -1762.74019830 Eh

Energy Value Units
HF -1762.7401983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6872 3.1642 0.1691 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7471 -181.7655 -174.2945 -14.2231 1.3943 -1.1891

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1762.83423846 Eh

Energy Value Units
HF -1762.8342385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6510 3.1877 0.2567 5.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9635 -181.2136 -174.2186 -13.6184 1.3398 -1.0466

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