GENERAL INFO

Title: dodemorph_cis_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432469
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: -837.259780383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3815 0.0808 -0.2278 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2739 -131.8658 -127.3435 2.0849 -1.4432 -0.7299

JOB |

Energies

Energy Value Units
SCF Done: -837.259780383 Eh
Zero-point correction 0.512447 Eh
Thermal correction to Energy 0.533499 Eh
Thermal correction to Enthalpy 0.534444 Eh
Thermal correction to Gibbs Free Energy 0.463928 Eh
Sum of electronic and zero-point Energies -836.747333 Eh
Sum of electronic and thermal Energies -836.726281 Eh
Sum of electronic and thermal Enthalpies -836.725337 Eh
Sum of electronic and thermal Free Energies -836.795852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3815 0.0808 -0.2278 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2739 -131.8658 -127.3435 2.0849 -1.4432 -0.7299

JOB |

Energies

Energy Value Units
SCF Done: -837.259780383 Eh

Energy Value Units
HF -837.2597804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3815 0.0808 -0.2278 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2739 -131.8658 -127.3435 2.0849 -1.4432 -0.7299

JOB |

Energies

Energy Value Units
SCF Done: -837.259780383 Eh

Energy Value Units
HF -837.2597804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3815 0.0808 -0.2278 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2739 -131.8658 -127.3435 2.0849 -1.4432 -0.7299

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -837.310395390 Eh

Energy Value Units
HF -837.3103954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3074 0.0780 -0.2212 1.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6357 -131.6990 -127.3576 1.9445 -1.3102 -0.6850

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