GENERAL INFO

Title: dodemorph_trans_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466082
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C18H36NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.652936328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6680 -0.5825 -0.4353 4.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3005 -111.2089 -119.0093 0.7088 1.7359 -1.8433

JOB |

Energies

Energy Value Units
SCF Done: -837.652936328 Eh
Zero-point correction 0.528304 Eh
Thermal correction to Energy 0.549448 Eh
Thermal correction to Enthalpy 0.550392 Eh
Thermal correction to Gibbs Free Energy 0.478568 Eh
Sum of electronic and zero-point Energies -837.124632 Eh
Sum of electronic and thermal Energies -837.103489 Eh
Sum of electronic and thermal Enthalpies -837.102544 Eh
Sum of electronic and thermal Free Energies -837.174369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6680 -0.5825 -0.4353 4.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3005 -111.2089 -119.0093 0.7088 1.7359 -1.8433

JOB |

Energies

Energy Value Units
SCF Done: -837.652936328 Eh

Energy Value Units
HF -837.6529363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6680 -0.5825 -0.4353 4.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3005 -111.2089 -119.0093 0.7088 1.7359 -1.8433

JOB |

Energies

Energy Value Units
SCF Done: -837.652936328 Eh

Energy Value Units
HF -837.6529363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6680 -0.5825 -0.4353 4.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3005 -111.2089 -119.0093 0.7088 1.7359 -1.8433

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.704016295 Eh

Energy Value Units
HF -837.7040163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7197 -0.5839 -0.4261 4.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9082 -111.0536 -118.7073 0.6074 1.7111 -1.8300

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