GENERAL INFO

Title: Empenthrin-EZ_CONF242_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452606
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: -852.195799878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -0.8329 1.2792 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7063 -117.9541 -128.2193 0.1478 0.5170 2.2084

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Energies

Energy Value Units
SCF Done: -852.195799878 Eh
Zero-point correction 0.394988 Eh
Thermal correction to Energy 0.419185 Eh
Thermal correction to Enthalpy 0.420129 Eh
Thermal correction to Gibbs Free Energy 0.337793 Eh
Sum of electronic and zero-point Energies -851.800811 Eh
Sum of electronic and thermal Energies -851.776615 Eh
Sum of electronic and thermal Enthalpies -851.775671 Eh
Sum of electronic and thermal Free Energies -851.858007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0148 -0.8329 1.2792 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7063 -117.9541 -128.2193 0.1478 0.5170 2.2084

JOB |

Energies

Energy Value Units
SCF Done: -852.195799878 Eh

Energy Value Units
HF -852.1957999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -0.8329 1.2792 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7063 -117.9541 -128.2193 0.1478 0.5170 2.2084

JOB |

Energies

Energy Value Units
SCF Done: -852.195799878 Eh

Energy Value Units
HF -852.1957999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -0.8329 1.2792 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7063 -117.9541 -128.2193 0.1478 0.5170 2.2084

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.252888587 Eh

Energy Value Units
HF -852.2528886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.8389 1.2834 1.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8101 -118.0358 -127.9925 0.2278 0.4548 2.1616

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