GENERAL INFO

Title: zoxamide_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397207
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: -2129.27572049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3298 -0.9488 -0.1907 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1840 -152.3480 -139.3536 18.2059 -1.3073 3.6014

JOB |

Energies

Energy Value Units
SCF Done: -2129.27572049 Eh
Zero-point correction 0.276644 Eh
Thermal correction to Energy 0.298127 Eh
Thermal correction to Enthalpy 0.299071 Eh
Thermal correction to Gibbs Free Energy 0.223217 Eh
Sum of electronic and zero-point Energies -2128.999076 Eh
Sum of electronic and thermal Energies -2128.977594 Eh
Sum of electronic and thermal Enthalpies -2128.976650 Eh
Sum of electronic and thermal Free Energies -2129.052504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3298 -0.9488 -0.1907 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1840 -152.3480 -139.3536 18.2059 -1.3073 3.6014

JOB |

Energies

Energy Value Units
SCF Done: -2129.27572049 Eh

Energy Value Units
HF -2129.2757205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3299 -0.9488 -0.1907 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1840 -152.3480 -139.3536 18.2059 -1.3073 3.6014

JOB |

Energies

Energy Value Units
SCF Done: -2129.27572049 Eh

Energy Value Units
HF -2129.2757205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3299 -0.9488 -0.1907 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1840 -152.3480 -139.3536 18.2059 -1.3073 3.6014

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.33999132 Eh

Energy Value Units
HF -2129.3399913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3231 -0.9047 -0.1934 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0607 -151.6848 -138.7897 17.5896 -1.1904 3.4728

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