GENERAL INFO

Title: Empenthrin-EZ_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452616
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -852.200674026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9954 -1.2916 3.1584 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6272 -117.0705 -127.7957 -1.1835 0.0836 0.1613

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Energies

Energy Value Units
SCF Done: -852.200674026 Eh
Zero-point correction 0.393497 Eh
Thermal correction to Energy 0.417624 Eh
Thermal correction to Enthalpy 0.418568 Eh
Thermal correction to Gibbs Free Energy 0.337773 Eh
Sum of electronic and zero-point Energies -851.807177 Eh
Sum of electronic and thermal Energies -851.783050 Eh
Sum of electronic and thermal Enthalpies -851.782106 Eh
Sum of electronic and thermal Free Energies -851.862901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9954 -1.2916 3.1584 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6272 -117.0705 -127.7957 -1.1835 0.0836 0.1613

JOB |

Energies

Energy Value Units
SCF Done: -852.200674026 Eh

Energy Value Units
HF -852.200674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9954 -1.2916 3.1584 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6272 -117.0705 -127.7957 -1.1835 0.0836 0.1613

JOB |

Energies

Energy Value Units
SCF Done: -852.200674026 Eh

Energy Value Units
HF -852.200674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9954 -1.2916 3.1584 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6272 -117.0705 -127.7957 -1.1835 0.0836 0.1613

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.256531975 Eh

Energy Value Units
HF -852.256532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0029 -1.2317 3.1710 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8519 -116.9770 -127.6459 -1.1336 -0.0215 0.2414

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