GENERAL INFO

Title: spiroxamine_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431867
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: -912.509322657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8003 0.7131 -0.0306 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5954 -139.2845 -134.3665 -3.6298 1.4010 1.3333

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Energies

Energy Value Units
SCF Done: -912.509322657 Eh
Zero-point correction 0.512990 Eh
Thermal correction to Energy 0.536370 Eh
Thermal correction to Enthalpy 0.537314 Eh
Thermal correction to Gibbs Free Energy 0.459346 Eh
Sum of electronic and zero-point Energies -911.996333 Eh
Sum of electronic and thermal Energies -911.972953 Eh
Sum of electronic and thermal Enthalpies -911.972009 Eh
Sum of electronic and thermal Free Energies -912.049977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8003 0.7131 -0.0306 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5954 -139.2845 -134.3665 -3.6298 1.4009 1.3333

JOB |

Energies

Energy Value Units
SCF Done: -912.509322657 Eh

Energy Value Units
HF -912.5093227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8003 0.7131 -0.0306 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5954 -139.2845 -134.3665 -3.6298 1.4010 1.3333

JOB |

Energies

Energy Value Units
SCF Done: -912.509322657 Eh

Energy Value Units
HF -912.5093227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8003 0.7131 -0.0306 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5954 -139.2845 -134.3665 -3.6298 1.4010 1.3333

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.566181925 Eh

Energy Value Units
HF -912.5661819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7436 0.6690 -0.0414 1.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6918 -138.8772 -134.3680 -3.4759 1.3948 1.3142

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