GENERAL INFO

Title: spiroxamine_CONF663_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431866
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: -912.508966136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3947 -0.2321 0.0786 1.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5476 -141.5511 -134.9016 2.0192 0.7107 0.1345

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Energies

Energy Value Units
SCF Done: -912.508966136 Eh
Zero-point correction 0.512541 Eh
Thermal correction to Energy 0.536071 Eh
Thermal correction to Enthalpy 0.537015 Eh
Thermal correction to Gibbs Free Energy 0.458409 Eh
Sum of electronic and zero-point Energies -911.996425 Eh
Sum of electronic and thermal Energies -911.972895 Eh
Sum of electronic and thermal Enthalpies -911.971951 Eh
Sum of electronic and thermal Free Energies -912.050557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3947 -0.2321 0.0786 1.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5476 -141.5511 -134.9017 2.0192 0.7107 0.1345

JOB |

Energies

Energy Value Units
SCF Done: -912.508966136 Eh

Energy Value Units
HF -912.5089661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3947 -0.2321 0.0786 1.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5476 -141.5511 -134.9017 2.0192 0.7107 0.1345

JOB |

Energies

Energy Value Units
SCF Done: -912.508966136 Eh

Energy Value Units
HF -912.5089661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3947 -0.2321 0.0786 1.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5476 -141.5511 -134.9017 2.0192 0.7107 0.1345

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.565979434 Eh

Energy Value Units
HF -912.5659794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3033 -0.2276 0.0725 1.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7868 -141.0810 -134.8321 1.7856 0.6809 0.1686

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