GENERAL INFO

Title: spiroxamine_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431864
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: -912.511137215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1964 -0.7990 -0.5753 1.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9871 -138.7256 -138.2758 -0.3926 2.4923 -2.5204

JOB |

Energies

Energy Value Units
SCF Done: -912.511137215 Eh
Zero-point correction 0.513458 Eh
Thermal correction to Energy 0.536598 Eh
Thermal correction to Enthalpy 0.537542 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
-1.1964 -0.7990 -0.5753 1.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9872 -138.7256 -138.2758 -0.3926 2.4922 -2.5204

JOB |

Energies

Energy Value Units
SCF Done: -912.511137215 Eh

Energy Value Units
HF -912.5111372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1964 -0.7990 -0.5753 1.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9871 -138.7256 -138.2758 -0.3926 2.4923 -2.5204

JOB |

Energies

Energy Value Units
SCF Done: -912.511137215 Eh

Energy Value Units
HF -912.5111372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1964 -0.7990 -0.5753 1.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9871 -138.7256 -138.2758 -0.3926 2.4923 -2.5204

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.567671646 Eh

Energy Value Units
HF -912.5676716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1217 -0.7605 -0.5433 1.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1323 -138.4682 -138.0056 -0.2934 2.3849 -2.3551

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