GENERAL INFO

Title: cinidon-ethyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365445
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: -2010.72351089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0495 -2.9158 0.1259 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4510 -158.3592 -173.4961 2.0199 -7.2776 -5.0725

JOB |

Energies

Energy Value Units
SCF Done: -2010.72351089 Eh
Zero-point correction 0.326995 Eh
Thermal correction to Energy 0.351107 Eh
Thermal correction to Enthalpy 0.352051 Eh
Thermal correction to Gibbs Free Energy 0.269641 Eh
Sum of electronic and zero-point Energies -2010.396516 Eh
Sum of electronic and thermal Energies -2010.372404 Eh
Sum of electronic and thermal Enthalpies -2010.371460 Eh
Sum of electronic and thermal Free Energies -2010.453870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0495 -2.9158 0.1259 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4510 -158.3592 -173.4961 2.0199 -7.2776 -5.0725

JOB |

Energies

Energy Value Units
SCF Done: -2010.72351089 Eh

Energy Value Units
HF -2010.7235109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0495 -2.9158 0.1259 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4510 -158.3592 -173.4961 2.0199 -7.2776 -5.0725

JOB |

Energies

Energy Value Units
SCF Done: -2010.72351089 Eh

Energy Value Units
HF -2010.7235109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0495 -2.9158 0.1259 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4510 -158.3592 -173.4961 2.0199 -7.2776 -5.0725

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.80877146 Eh

Energy Value Units
HF -2010.8087715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0591 -2.9188 0.1834 5.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8708 -158.1561 -172.6054 1.8611 -7.4428 -5.1137

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