GENERAL INFO

Title: Empenthrin-EZ_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452607
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: -852.197394296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 -0.6881 1.3284 1.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6568 -119.9369 -124.5629 0.3901 -1.2449 0.6798

JOB |

Energies

Energy Value Units
SCF Done: -852.197394296 Eh
Zero-point correction 0.394939 Eh
Thermal correction to Energy 0.419154 Eh
Thermal correction to Enthalpy 0.420099 Eh
Thermal correction to Gibbs Free Energy 0.338169 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 -851.777296 Eh
Sum of electronic and thermal Free Energies -851.859226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1841 -0.6881 1.3284 1.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6568 -119.9369 -124.5629 0.3901 -1.2449 0.6798

JOB |

Energies

Energy Value Units
SCF Done: -852.197394296 Eh

Energy Value Units
HF -852.1973943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 -0.6881 1.3284 1.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6568 -119.9369 -124.5629 0.3901 -1.2449 0.6798

JOB |

Energies

Energy Value Units
SCF Done: -852.197394296 Eh

Energy Value Units
HF -852.1973943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 -0.6881 1.3284 1.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6568 -119.9369 -124.5629 0.3901 -1.2449 0.6798

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.254364388 Eh

Energy Value Units
HF -852.2543644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2064 -0.6725 1.3294 1.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7855 -119.8719 -124.4617 0.4147 -1.2860 0.7006

Report data Creative Commons License
This HTML file Creative Commons License