GENERAL INFO

Title: Empenthrin-EZ_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452609
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: -852.197027403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6552 -0.8111 1.6573 1.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9223 -118.9846 -127.4851 -0.8150 -0.7382 0.7011

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Energies

Energy Value Units
SCF Done: -852.197027403 Eh
Zero-point correction 0.394673 Eh
Thermal correction to Energy 0.418858 Eh
Thermal correction to Enthalpy 0.419802 Eh
Thermal correction to Gibbs Free Energy 0.338561 Eh
Sum of electronic and zero-point Energies -851.802355 Eh
Sum of electronic and thermal Energies -851.778169 Eh
Sum of electronic and thermal Enthalpies -851.777225 Eh
Sum of electronic and thermal Free Energies -851.858467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6552 -0.8111 1.6573 1.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9223 -118.9846 -127.4851 -0.8150 -0.7382 0.7011

JOB |

Energies

Energy Value Units
SCF Done: -852.197027403 Eh

Energy Value Units
HF -852.1970274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6552 -0.8111 1.6573 1.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9223 -118.9846 -127.4851 -0.8150 -0.7382 0.7011

JOB |

Energies

Energy Value Units
SCF Done: -852.197027403 Eh

Energy Value Units
HF -852.1970274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6552 -0.8111 1.6573 1.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9223 -118.9846 -127.4851 -0.8150 -0.7382 0.7011

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.253768418 Eh

Energy Value Units
HF -852.2537684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6813 -0.7860 1.6508 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0685 -118.9879 -127.2779 -0.7326 -0.7795 0.7310

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