GENERAL INFO

Title: dodemorph_cis_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432457
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H35NO
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -837.267543762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3182 0.1891 -0.4978 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8608 -130.6849 -126.9470 4.3479 -1.0479 -3.8730

JOB |

Energies

Energy Value Units
SCF Done: -837.267543762 Eh
Zero-point correction 0.511829 Eh
Thermal correction to Energy 0.532784 Eh
Thermal correction to Enthalpy 0.533728 Eh
Thermal correction to Gibbs Free Energy 0.463315 Eh
Sum of electronic and zero-point Energies -836.755715 Eh
Sum of electronic and thermal Energies -836.734760 Eh
Sum of electronic and thermal Enthalpies -836.733816 Eh
Sum of electronic and thermal Free Energies -836.804229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3182 0.1891 -0.4978 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8608 -130.6849 -126.9470 4.3479 -1.0479 -3.8730

JOB |

Energies

Energy Value Units
SCF Done: -837.267543762 Eh

Energy Value Units
HF -837.2675438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3182 0.1891 -0.4978 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8608 -130.6849 -126.9470 4.3479 -1.0479 -3.8730

JOB |

Energies

Energy Value Units
SCF Done: -837.267543762 Eh

Energy Value Units
HF -837.2675438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3182 0.1891 -0.4978 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8608 -130.6849 -126.9470 4.3479 -1.0479 -3.8730

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.316891025 Eh

Energy Value Units
HF -837.316891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2302 0.1852 -0.4783 2.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2474 -130.6118 -126.9379 4.1413 -0.9629 -3.7167

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