GENERAL INFO

Title: Kinoprene_CONF81_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351560
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: -853.438502853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2260 -1.0234 -0.9100 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3762 -120.9939 -128.1111 -2.6837 6.3974 -0.3539

JOB |

Energies

Energy Value Units
SCF Done: -853.438502853 Eh
Zero-point correction 0.420365 Eh
Thermal correction to Energy 0.444577 Eh
Thermal correction to Enthalpy 0.445521 Eh
Thermal correction to Gibbs Free Energy 0.361821 Eh
Sum of electronic and zero-point Energies -853.018138 Eh
Sum of electronic and thermal Energies -852.993926 Eh
Sum of electronic and thermal Enthalpies -852.992982 Eh
Sum of electronic and thermal Free Energies -853.076682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2260 -1.0234 -0.9100 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3762 -120.9939 -128.1111 -2.6837 6.3974 -0.3539

JOB |

Energies

Energy Value Units
SCF Done: -853.438502853 Eh

Energy Value Units
HF -853.4385029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2260 -1.0234 -0.9100 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3762 -120.9938 -128.1111 -2.6837 6.3974 -0.3539

JOB |

Energies

Energy Value Units
SCF Done: -853.438502853 Eh

Energy Value Units
HF -853.4385029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2260 -1.0234 -0.9100 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3762 -120.9938 -128.1111 -2.6837 6.3974 -0.3539

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -853.494282938 Eh

Energy Value Units
HF -853.4942829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2568 -1.0431 -0.9385 2.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5760 -120.9714 -127.8004 -2.4546 6.4657 -0.2974

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