GENERAL INFO

Title: Empenthrin-EZ_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452608
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C18H26O2
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: -852.197394298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 -0.6884 1.3283 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6592 -119.9372 -124.5624 0.3898 -1.2457 0.6817

JOB |

Energies

Energy Value Units
SCF Done: -852.197394298 Eh
Zero-point correction 0.394938 Eh
Thermal correction to Energy 0.419155 Eh
Thermal correction to Enthalpy 0.420099 Eh
Thermal correction to Gibbs Free Energy 0.338166 Eh
Sum of electronic and zero-point Energies -851.802456 Eh
Sum of electronic and thermal Energies -851.778240 Eh
Sum of electronic and thermal Enthalpies -851.777295 Eh
Sum of electronic and thermal Free Energies -851.859228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 -0.6884 1.3283 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6592 -119.9372 -124.5624 0.3898 -1.2457 0.6817

JOB |

Energies

Energy Value Units
SCF Done: -852.197394298 Eh

Energy Value Units
HF -852.1973943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 -0.6884 1.3283 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6592 -119.9372 -124.5624 0.3898 -1.2457 0.6817

JOB |

Energies

Energy Value Units
SCF Done: -852.197394298 Eh

Energy Value Units
HF -852.1973943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 -0.6884 1.3283 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6592 -119.9372 -124.5624 0.3898 -1.2457 0.6817

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.254364568 Eh

Energy Value Units
HF -852.2543646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2065 -0.6728 1.3293 1.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7878 -119.8722 -124.4613 0.4144 -1.2866 0.7024

Report data Creative Commons License
This HTML file Creative Commons License