GENERAL INFO

Title: dodemorph_trans_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432454
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: -837.262773021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5334 -0.0117 -0.4952 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7559 -131.6442 -128.3553 2.0396 -4.1417 0.9069

JOB |

Energies

Energy Value Units
SCF Done: -837.262773021 Eh
Zero-point correction 0.512665 Eh
Thermal correction to Energy 0.533645 Eh
Thermal correction to Enthalpy 0.534589 Eh
Thermal correction to Gibbs Free Energy 0.463532 Eh
Sum of electronic and zero-point Energies -836.750108 Eh
Sum of electronic and thermal Energies -836.729128 Eh
Sum of electronic and thermal Enthalpies -836.728184 Eh
Sum of electronic and thermal Free Energies -836.799241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5334 -0.0117 -0.4952 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7559 -131.6442 -128.3553 2.0396 -4.1417 0.9069

JOB |

Energies

Energy Value Units
SCF Done: -837.262773021 Eh

Energy Value Units
HF -837.262773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5334 -0.0117 -0.4952 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7559 -131.6442 -128.3553 2.0396 -4.1417 0.9069

JOB |

Energies

Energy Value Units
SCF Done: -837.262773021 Eh

Energy Value Units
HF -837.262773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5334 -0.0117 -0.4952 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7559 -131.6442 -128.3553 2.0396 -4.1417 0.9069

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.313313294 Eh

Energy Value Units
HF -837.3133133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4567 -0.0191 -0.4627 1.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0880 -131.5337 -128.2771 1.9077 -3.8333 0.8427

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