GENERAL INFO

Title: spiroxamine_CONF81_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431865
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: -912.511137230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1965 -0.7991 -0.5752 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9870 -138.7254 -138.2765 -0.3929 2.4922 -2.5201

JOB |

Energies

Energy Value Units
SCF Done: -912.511137230 Eh
Zero-point correction 0.513458 Eh
Thermal correction to Energy 0.536599 Eh
Thermal correction to Enthalpy 0.537543 Eh
Thermal correction to Gibbs Free Energy 0.461349 Eh
Sum of electronic and zero-point Energies -911.997679 Eh
Sum of electronic and thermal Energies -911.974539 Eh
Sum of electronic and thermal Enthalpies -911.973595 Eh
Sum of electronic and thermal Free Energies -912.049788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1965 -0.7991 -0.5752 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9870 -138.7254 -138.2765 -0.3929 2.4922 -2.5201

JOB |

Energies

Energy Value Units
SCF Done: -912.511137230 Eh

Energy Value Units
HF -912.5111372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1965 -0.7991 -0.5752 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9870 -138.7254 -138.2765 -0.3929 2.4922 -2.5201

JOB |

Energies

Energy Value Units
SCF Done: -912.511137230 Eh

Energy Value Units
HF -912.5111372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1965 -0.7991 -0.5752 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9870 -138.7254 -138.2765 -0.3929 2.4922 -2.5201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.567671833 Eh

Energy Value Units
HF -912.5676718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1218 -0.7607 -0.5432 1.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1322 -138.4680 -138.0062 -0.2937 2.3849 -2.3548

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