GENERAL INFO

Title: Esfenvalerate_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452622
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H22ClNO3
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: -1706.94000111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 -1.0097 -3.1056 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7157 -173.5132 -193.9122 -6.8638 -6.3837 -2.4692

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Energies

Energy Value Units
SCF Done: -1706.94000111 Eh
Zero-point correction 0.409888 Eh
Thermal correction to Energy 0.437038 Eh
Thermal correction to Enthalpy 0.437982 Eh
Thermal correction to Gibbs Free Energy 0.349418 Eh
Sum of electronic and zero-point Energies -1706.530113 Eh
Sum of electronic and thermal Energies -1706.502963 Eh
Sum of electronic and thermal Enthalpies -1706.502019 Eh
Sum of electronic and thermal Free Energies -1706.590583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 -1.0097 -3.1056 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7156 -173.5132 -193.9122 -6.8638 -6.3837 -2.4692

JOB |

Energies

Energy Value Units
SCF Done: -1706.94000111 Eh

Energy Value Units
HF -1706.9400011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 -1.0097 -3.1056 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7157 -173.5132 -193.9123 -6.8638 -6.3837 -2.4692

JOB |

Energies

Energy Value Units
SCF Done: -1706.94000111 Eh

Energy Value Units
HF -1706.9400011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 -1.0097 -3.1056 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7157 -173.5132 -193.9123 -6.8638 -6.3837 -2.4692

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03219575 Eh

Energy Value Units
HF -1707.0321958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4954 -1.0586 -3.0042 3.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5940 -173.2161 -193.4857 -7.2011 -6.5974 -2.4498

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