GENERAL INFO

Title: Fenpropathrin_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452658
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H23NO3
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: -1132.93463951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7739 4.3598 -0.7694 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9806 -176.6012 -153.6400 3.0848 -2.3174 0.9876

JOB |

Energies

Energy Value Units
SCF Done: -1132.93463951 Eh
Zero-point correction 0.399474 Eh
Thermal correction to Energy 0.424356 Eh
Thermal correction to Enthalpy 0.425300 Eh
Thermal correction to Gibbs Free Energy 0.342559 Eh
Sum of electronic and zero-point Energies -1132.535166 Eh
Sum of electronic and thermal Energies -1132.510283 Eh
Sum of electronic and thermal Enthalpies -1132.509339 Eh
Sum of electronic and thermal Free Energies -1132.592080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7739 4.3598 -0.7694 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9806 -176.6012 -153.6400 3.0848 -2.3174 0.9877

JOB |

Energies

Energy Value Units
SCF Done: -1132.93463951 Eh

Energy Value Units
HF -1132.9346395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7739 4.3598 -0.7694 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9806 -176.6012 -153.6400 3.0848 -2.3174 0.9876

JOB |

Energies

Energy Value Units
SCF Done: -1132.93463951 Eh

Energy Value Units
HF -1132.9346395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7739 4.3598 -0.7694 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9806 -176.6012 -153.6400 3.0848 -2.3174 0.9876

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1133.01357563 Eh

Energy Value Units
HF -1133.0135756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 4.3875 -0.8390 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8241 -176.5719 -153.3483 2.4538 -2.2231 1.0731

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