GENERAL INFO

Title: Fenvalerate_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452672
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: -1706.94018566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -1.2100 2.8955 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1188 -174.9420 -189.3905 10.0190 -7.7558 8.0303

JOB |

Energies

Energy Value Units
SCF Done: -1706.94018567 Eh
Zero-point correction 0.409983 Eh
Thermal correction to Energy 0.437049 Eh
Thermal correction to Enthalpy 0.437993 Eh
Thermal correction to Gibbs Free Energy 0.349889 Eh
Sum of electronic and zero-point Energies -1706.530203 Eh
Sum of electronic and thermal Energies -1706.503136 Eh
Sum of electronic and thermal Enthalpies -1706.502192 Eh
Sum of electronic and thermal Free Energies -1706.590296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -1.2100 2.8955 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1188 -174.9420 -189.3905 10.0189 -7.7558 8.0303

JOB |

Energies

Energy Value Units
SCF Done: -1706.94018567 Eh

Energy Value Units
HF -1706.9401857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -1.2100 2.8955 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1188 -174.9420 -189.3905 10.0189 -7.7558 8.0303

JOB |

Energies

Energy Value Units
SCF Done: -1706.94018567 Eh

Energy Value Units
HF -1706.9401857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -1.2100 2.8955 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1188 -174.9420 -189.3905 10.0189 -7.7558 8.0303

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03251180 Eh

Energy Value Units
HF -1707.0325118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9877 -1.2420 2.7898 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1055 -174.6601 -188.9792 10.2328 -7.8557 7.8261

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