GENERAL INFO

Title: zoxamide_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397210
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16Cl3NO2
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: -2129.27616831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -0.4895 1.5063 2.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3924 -150.3345 -142.6502 13.1001 -3.3503 -5.4995

JOB |

Energies

Energy Value Units
SCF Done: -2129.27616831 Eh
Zero-point correction 0.277126 Eh
Thermal correction to Energy 0.298501 Eh
Thermal correction to Enthalpy 0.299445 Eh
Thermal correction to Gibbs Free Energy 0.224186 Eh
Sum of electronic and zero-point Energies -2128.999043 Eh
Sum of electronic and thermal Energies -2128.977668 Eh
Sum of electronic and thermal Enthalpies -2128.976723 Eh
Sum of electronic and thermal Free Energies -2129.051982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -0.4895 1.5063 2.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3924 -150.3345 -142.6502 13.1001 -3.3503 -5.4995

JOB |

Energies

Energy Value Units
SCF Done: -2129.27616831 Eh

Energy Value Units
HF -2129.2761683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -0.4895 1.5063 2.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3924 -150.3345 -142.6502 13.1001 -3.3503 -5.4995

JOB |

Energies

Energy Value Units
SCF Done: -2129.27616831 Eh

Energy Value Units
HF -2129.2761683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 -0.4895 1.5063 2.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3924 -150.3345 -142.6502 13.1001 -3.3503 -5.4995

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.34039570 Eh

Energy Value Units
HF -2129.3403957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7742 -0.4578 1.4642 2.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0908 -149.7195 -142.0401 12.5820 -3.2978 -5.4405

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