GENERAL INFO

Title: dodemorph_cis_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432468
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

JOB |

Energies

Energy Value Units
SCF Done: -837.259713484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 -0.0670 -0.0855 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8828 -130.4990 -127.9795 1.8585 -0.0965 -1.9194

JOB |

Energies

Energy Value Units
SCF Done: -837.259713484 Eh
Zero-point correction 0.512359 Eh
Thermal correction to Energy 0.533562 Eh
Thermal correction to Enthalpy 0.534506 Eh
Thermal correction to Gibbs Free Energy 0.463111 Eh
Sum of electronic and zero-point Energies -836.747354 Eh
Sum of electronic and thermal Energies -836.726151 Eh
Sum of electronic and thermal Enthalpies -836.725207 Eh
Sum of electronic and thermal Free Energies -836.796602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 -0.0670 -0.0855 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8828 -130.4990 -127.9795 1.8585 -0.0965 -1.9194

JOB |

Energies

Energy Value Units
SCF Done: -837.259713484 Eh

Energy Value Units
HF -837.2597135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 -0.0670 -0.0855 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8828 -130.4990 -127.9795 1.8585 -0.0965 -1.9194

JOB |

Energies

Energy Value Units
SCF Done: -837.259713484 Eh

Energy Value Units
HF -837.2597135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 -0.0670 -0.0855 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8828 -130.4990 -127.9795 1.8585 -0.0965 -1.9194

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.310324242 Eh

Energy Value Units
HF -837.3103242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4499 -0.0649 -0.0839 1.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2342 -130.4025 -127.9493 1.7410 -0.0764 -1.8284

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