GENERAL INFO

Title: dodemorph_cis_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432467
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: -837.260545669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3531 0.1866 -0.0818 1.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1148 -130.3142 -127.9368 1.4167 0.1906 1.8471

JOB |

Energies

Energy Value Units
SCF Done: -837.260545669 Eh
Zero-point correction 0.512285 Eh
Thermal correction to Energy 0.533434 Eh
Thermal correction to Enthalpy 0.534378 Eh
Thermal correction to Gibbs Free Energy 0.463252 Eh
Sum of electronic and zero-point Energies -836.748261 Eh
Sum of electronic and thermal Energies -836.727112 Eh
Sum of electronic and thermal Enthalpies -836.726168 Eh
Sum of electronic and thermal Free Energies -836.797294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3531 0.1866 -0.0818 1.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1148 -130.3142 -127.9368 1.4167 0.1906 1.8471

JOB |

Energies

Energy Value Units
SCF Done: -837.260545669 Eh

Energy Value Units
HF -837.2605457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3531 0.1866 -0.0818 1.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1148 -130.3142 -127.9368 1.4167 0.1906 1.8471

JOB |

Energies

Energy Value Units
SCF Done: -837.260545669 Eh

Energy Value Units
HF -837.2605457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3531 0.1866 -0.0818 1.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1148 -130.3142 -127.9368 1.4167 0.1906 1.8471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.311101985 Eh

Energy Value Units
HF -837.311102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2811 0.1849 -0.0785 1.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4149 -130.2320 -127.9216 1.3544 0.1667 1.7529

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