GENERAL INFO

Title: Kinoprene_CONF79_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351561
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: -853.438446943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 -0.9226 -0.7262 2.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7157 -121.9790 -127.9380 -1.7591 6.3265 -2.7117

JOB |

Energies

Energy Value Units
SCF Done: -853.438446943 Eh
Zero-point correction 0.420339 Eh
Thermal correction to Energy 0.444575 Eh
Thermal correction to Enthalpy 0.445520 Eh
Thermal correction to Gibbs Free Energy 0.361749 Eh
Sum of electronic and zero-point Energies -853.018108 Eh
Sum of electronic and thermal Energies -852.993871 Eh
Sum of electronic and thermal Enthalpies -852.992927 Eh
Sum of electronic and thermal Free Energies -853.076698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 -0.9226 -0.7262 2.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7158 -121.9790 -127.9380 -1.7591 6.3265 -2.7117

JOB |

Energies

Energy Value Units
SCF Done: -853.438446943 Eh

Energy Value Units
HF -853.4384469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 -0.9226 -0.7262 2.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7158 -121.9790 -127.9380 -1.7591 6.3265 -2.7117

JOB |

Energies

Energy Value Units
SCF Done: -853.438446942 Eh

Energy Value Units
HF -853.4384469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2339 -0.9226 -0.7262 2.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7158 -121.9790 -127.9380 -1.7591 6.3265 -2.7117

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -853.494240087 Eh

Energy Value Units
HF -853.4942401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2685 -0.9349 -0.7521 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0695 -121.8921 -127.5944 -1.5797 6.3865 -2.7235

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