GENERAL INFO

Title: cinidon-ethyl_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365444
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: -2010.72369438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0461 -3.2032 -0.1563 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3279 -162.0561 -169.2495 1.0540 -0.4332 -8.8602

JOB |

Energies

Energy Value Units
SCF Done: -2010.72369438 Eh
Zero-point correction 0.326777 Eh
Thermal correction to Energy 0.351006 Eh
Thermal correction to Enthalpy 0.351950 Eh
Thermal correction to Gibbs Free Energy 0.269194 Eh
Sum of electronic and zero-point Energies -2010.396918 Eh
Sum of electronic and thermal Energies -2010.372689 Eh
Sum of electronic and thermal Enthalpies -2010.371745 Eh
Sum of electronic and thermal Free Energies -2010.454501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0461 -3.2032 -0.1563 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3279 -162.0562 -169.2495 1.0540 -0.4332 -8.8602

JOB |

Energies

Energy Value Units
SCF Done: -2010.72369438 Eh

Energy Value Units
HF -2010.7236944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0461 -3.2032 -0.1563 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3279 -162.0562 -169.2495 1.0540 -0.4332 -8.8602

JOB |

Energies

Energy Value Units
SCF Done: -2010.72369438 Eh

Energy Value Units
HF -2010.7236944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0461 -3.2032 -0.1563 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3279 -162.0562 -169.2495 1.0540 -0.4332 -8.8602

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.80890846 Eh

Energy Value Units
HF -2010.8089085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0635 -3.2247 -0.1946 5.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7435 -161.6930 -168.5362 1.0445 -0.1342 -8.5883

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