GENERAL INFO

Title: dodemorph_trans_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432456
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: -837.262773034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5338 -0.0123 -0.4950 1.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7596 -131.6447 -128.3547 2.0365 -4.1402 0.9037

JOB |

Energies

Energy Value Units
SCF Done: -837.262773034 Eh
Zero-point correction 0.512667 Eh
Thermal correction to Energy 0.533649 Eh
Thermal correction to Enthalpy 0.534594 Eh
Thermal correction to Gibbs Free Energy 0.463525 Eh
Sum of electronic and zero-point Energies -836.750106 Eh
Sum of electronic and thermal Energies -836.729124 Eh
Sum of electronic and thermal Enthalpies -836.728179 Eh
Sum of electronic and thermal Free Energies -836.799248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5338 -0.0123 -0.4950 1.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7596 -131.6447 -128.3547 2.0365 -4.1402 0.9037

JOB |

Energies

Energy Value Units
SCF Done: -837.262773034 Eh

Energy Value Units
HF -837.262773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5338 -0.0123 -0.4950 1.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7596 -131.6447 -128.3547 2.0365 -4.1402 0.9037

JOB |

Energies

Energy Value Units
SCF Done: -837.262773034 Eh

Energy Value Units
HF -837.262773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5338 -0.0123 -0.4950 1.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7596 -131.6447 -128.3547 2.0365 -4.1402 0.9037

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.313314804 Eh

Energy Value Units
HF -837.3133148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4572 -0.0197 -0.4625 1.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0914 -131.5341 -128.2764 1.9048 -3.8318 0.8397

Report data Creative Commons License
This HTML file Creative Commons License