GENERAL INFO

Title: dodemorph_cis_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432470
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: -837.260109940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4096 0.2197 -0.3180 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7106 -130.8937 -128.3120 0.8504 2.8623 -1.7711

JOB |

Energies

Energy Value Units
SCF Done: -837.260109940 Eh
Zero-point correction 0.512478 Eh
Thermal correction to Energy 0.533555 Eh
Thermal correction to Enthalpy 0.534499 Eh
Thermal correction to Gibbs Free Energy 0.463861 Eh
Sum of electronic and zero-point Energies -836.747632 Eh
Sum of electronic and thermal Energies -836.726555 Eh
Sum of electronic and thermal Enthalpies -836.725611 Eh
Sum of electronic and thermal Free Energies -836.796249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4096 0.2197 -0.3180 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7106 -130.8937 -128.3120 0.8504 2.8623 -1.7711

JOB |

Energies

Energy Value Units
SCF Done: -837.260109940 Eh

Energy Value Units
HF -837.2601099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4096 0.2197 -0.3180 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7106 -130.8937 -128.3120 0.8504 2.8623 -1.7711

JOB |

Energies

Energy Value Units
SCF Done: -837.260109940 Eh

Energy Value Units
HF -837.2601099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4096 0.2197 -0.3180 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7106 -130.8937 -128.3120 0.8504 2.8623 -1.7711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.310717247 Eh

Energy Value Units
HF -837.3107172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3449 0.2161 -0.2982 1.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0546 -130.7982 -128.2918 0.8408 2.6746 -1.6788

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