GENERAL INFO

Title: cinidon-ethyl_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365442
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2NO4
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: -2010.72303718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5915 0.8862 1.9071 4.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9416 -177.2545 -167.3002 15.1453 9.7215 -10.6861

JOB |

Energies

Energy Value Units
SCF Done: -2010.72303718 Eh
Zero-point correction 0.326727 Eh
Thermal correction to Energy 0.351000 Eh
Thermal correction to Enthalpy 0.351944 Eh
Thermal correction to Gibbs Free Energy 0.269002 Eh
Sum of electronic and zero-point Energies -2010.396310 Eh
Sum of electronic and thermal Energies -2010.372037 Eh
Sum of electronic and thermal Enthalpies -2010.371093 Eh
Sum of electronic and thermal Free Energies -2010.454035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5915 0.8862 1.9071 4.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9416 -177.2545 -167.3002 15.1453 9.7215 -10.6861

JOB |

Energies

Energy Value Units
SCF Done: -2010.72303718 Eh

Energy Value Units
HF -2010.7230372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5915 0.8862 1.9071 4.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9416 -177.2545 -167.3002 15.1453 9.7215 -10.6861

JOB |

Energies

Energy Value Units
SCF Done: -2010.72303719 Eh

Energy Value Units
HF -2010.7230372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5915 0.8862 1.9071 4.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9416 -177.2545 -167.3002 15.1453 9.7215 -10.6861

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.80813572 Eh

Energy Value Units
HF -2010.8081357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6164 0.8751 1.8731 4.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4320 -176.7751 -166.5682 15.2033 9.5064 -10.4030

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