GENERAL INFO

Title: cinidon-ethyl_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365441
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: -2010.72379304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0042 -3.0204 -0.3487 5.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6860 -157.3587 -175.0051 -2.9024 -7.9681 3.8103

JOB |

Energies

Energy Value Units
SCF Done: -2010.72379305 Eh
Zero-point correction 0.326782 Eh
Thermal correction to Energy 0.351013 Eh
Thermal correction to Enthalpy 0.351957 Eh
Thermal correction to Gibbs Free Energy 0.269191 Eh
Sum of electronic and zero-point Energies -2010.397011 Eh
Sum of electronic and thermal Energies -2010.372780 Eh
Sum of electronic and thermal Enthalpies -2010.371836 Eh
Sum of electronic and thermal Free Energies -2010.454602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0042 -3.0204 -0.3487 5.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6860 -157.3587 -175.0051 -2.9024 -7.9681 3.8103

JOB |

Energies

Energy Value Units
SCF Done: -2010.72379304 Eh

Energy Value Units
HF -2010.723793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0042 -3.0204 -0.3487 5.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6860 -157.3587 -175.0051 -2.9024 -7.9681 3.8103

JOB |

Energies

Energy Value Units
SCF Done: -2010.72379304 Eh

Energy Value Units
HF -2010.723793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0042 -3.0204 -0.3487 5.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6860 -157.3587 -175.0051 -2.9024 -7.9681 3.8103

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.80900178 Eh

Energy Value Units
HF -2010.8090018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0093 -3.0383 -0.3975 5.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0719 -157.0887 -174.1669 -2.8413 -8.1595 3.8975

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