GENERAL INFO

Title: zoxamide_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397209
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: -2129.27635752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 -0.2278 -1.4072 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8776 -151.6534 -139.6944 12.7962 5.0426 4.4885

JOB |

Energies

Energy Value Units
SCF Done: -2129.27635752 Eh
Zero-point correction 0.277257 Eh
Thermal correction to Energy 0.298543 Eh
Thermal correction to Enthalpy 0.299488 Eh
Thermal correction to Gibbs Free Energy 0.224922 Eh
Sum of electronic and zero-point Energies -2128.999100 Eh
Sum of electronic and thermal Energies -2128.977814 Eh
Sum of electronic and thermal Enthalpies -2128.976870 Eh
Sum of electronic and thermal Free Energies -2129.051436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 -0.2278 -1.4072 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8776 -151.6534 -139.6944 12.7962 5.0426 4.4885

JOB |

Energies

Energy Value Units
SCF Done: -2129.27635752 Eh

Energy Value Units
HF -2129.2763575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 -0.2278 -1.4072 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8776 -151.6534 -139.6944 12.7962 5.0426 4.4885

JOB |

Energies

Energy Value Units
SCF Done: -2129.27635752 Eh

Energy Value Units
HF -2129.2763575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 -0.2278 -1.4072 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8776 -151.6534 -139.6944 12.7962 5.0426 4.4885

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.34059745 Eh

Energy Value Units
HF -2129.3405974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6945 -0.2042 -1.3669 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5008 -151.0331 -139.1433 12.2926 4.9300 4.4099

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