GENERAL INFO

Title: spiroxamine_CONF223_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431868
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
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: -912.510406156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3043 -0.7919 0.4478 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2307 -139.0830 -137.6730 1.0265 1.8121 2.8376

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Energies

Energy Value Units
SCF Done: -912.510406156 Eh
Zero-point correction 0.513174 Eh
Thermal correction to Energy 0.536517 Eh
Thermal correction to Enthalpy 0.537462 Eh
Thermal correction to Gibbs Free Energy 0.460334 Eh
Sum of electronic and zero-point Energies -911.997232 Eh
Sum of electronic and thermal Energies -911.973889 Eh
Sum of electronic and thermal Enthalpies -911.972945 Eh
Sum of electronic and thermal Free Energies -912.050073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3043 -0.7919 0.4478 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2307 -139.0830 -137.6730 1.0265 1.8121 2.8376

JOB |

Energies

Energy Value Units
SCF Done: -912.510406156 Eh

Energy Value Units
HF -912.5104062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3043 -0.7919 0.4478 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2307 -139.0830 -137.6730 1.0265 1.8121 2.8376

JOB |

Energies

Energy Value Units
SCF Done: -912.510406156 Eh

Energy Value Units
HF -912.5104062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3043 -0.7919 0.4478 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2307 -139.0830 -137.6730 1.0265 1.8121 2.8376

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.566998271 Eh

Energy Value Units
HF -912.5669983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2176 -0.7525 0.4191 1.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4554 -138.8241 -137.3953 0.9242 1.7402 2.6648

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