GENERAL INFO

Title: Kinoprene_CONF342_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351563
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28O2
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: -853.438689582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2165 1.5433 0.5441 2.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7623 -128.0433 -128.6399 3.3008 0.2315 0.3019

JOB |

Energies

Energy Value Units
SCF Done: -853.438689582 Eh
Zero-point correction 0.420598 Eh
Thermal correction to Energy 0.444734 Eh
Thermal correction to Enthalpy 0.445678 Eh
Thermal correction to Gibbs Free Energy 0.362764 Eh
Sum of electronic and zero-point Energies -853.018092 Eh
Sum of electronic and thermal Energies -852.993956 Eh
Sum of electronic and thermal Enthalpies -852.993012 Eh
Sum of electronic and thermal Free Energies -853.075926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2165 1.5433 0.5441 2.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7623 -128.0433 -128.6399 3.3008 0.2315 0.3019

JOB |

Energies

Energy Value Units
SCF Done: -853.438689583 Eh

Energy Value Units
HF -853.4386896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2165 1.5433 0.5441 2.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7623 -128.0433 -128.6399 3.3008 0.2315 0.3019

JOB |

Energies

Energy Value Units
SCF Done: -853.438689583 Eh

Energy Value Units
HF -853.4386896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2165 1.5433 0.5441 2.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7623 -128.0433 -128.6399 3.3008 0.2315 0.3019

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -853.494564674 Eh

Energy Value Units
HF -853.4945647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2519 1.5925 0.5741 2.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2450 -127.8618 -128.3484 3.5600 0.3226 0.2979

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