GENERAL INFO

Title: fenpropimorph_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252111
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H33NO
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: -912.296983030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6252 -1.0905 -0.2915 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4821 -147.5247 -136.1523 3.2527 2.4818 -5.6129

JOB |

Energies

Energy Value Units
SCF Done: -912.296983030 Eh
Zero-point correction 0.495911 Eh
Thermal correction to Energy 0.519215 Eh
Thermal correction to Enthalpy 0.520159 Eh
Thermal correction to Gibbs Free Energy 0.443807 Eh
Sum of electronic and zero-point Energies -911.801072 Eh
Sum of electronic and thermal Energies -911.777768 Eh
Sum of electronic and thermal Enthalpies -911.776824 Eh
Sum of electronic and thermal Free Energies -911.853176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6252 -1.0905 -0.2915 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4821 -147.5247 -136.1523 3.2527 2.4818 -5.6129

JOB |

Energies

Energy Value Units
SCF Done: -912.296983030 Eh

Energy Value Units
HF -912.296983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6252 -1.0905 -0.2915 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4821 -147.5247 -136.1523 3.2527 2.4819 -5.6129

JOB |

Energies

Energy Value Units
SCF Done: -912.296983030 Eh

Energy Value Units
HF -912.296983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6252 -1.0905 -0.2915 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4821 -147.5247 -136.1523 3.2527 2.4819 -5.6129

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.355361304 Eh

Energy Value Units
HF -912.3553613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -1.0373 -0.2803 1.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5692 -146.9819 -136.2101 3.1442 2.3408 -5.3327

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