GENERAL INFO

Title: zoxamide_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397208
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: -2129.27629889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6359 0.7740 1.2108 2.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7101 -151.2887 -140.6837 -6.1803 11.3566 5.1156

JOB |

Energies

Energy Value Units
SCF Done: -2129.27629889 Eh
Zero-point correction 0.277239 Eh
Thermal correction to Energy 0.298538 Eh
Thermal correction to Enthalpy 0.299482 Eh
Thermal correction to Gibbs Free Energy 0.224813 Eh
Sum of electronic and zero-point Energies -2128.999060 Eh
Sum of electronic and thermal Energies -2128.977761 Eh
Sum of electronic and thermal Enthalpies -2128.976816 Eh
Sum of electronic and thermal Free Energies -2129.051486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6359 0.7740 1.2108 2.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7101 -151.2887 -140.6837 -6.1803 11.3566 5.1156

JOB |

Energies

Energy Value Units
SCF Done: -2129.27629889 Eh

Energy Value Units
HF -2129.2762989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6359 0.7740 1.2108 2.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7101 -151.2887 -140.6837 -6.1803 11.3566 5.1156

JOB |

Energies

Energy Value Units
SCF Done: -2129.27629889 Eh

Energy Value Units
HF -2129.2762989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6359 0.7740 1.2108 2.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7101 -151.2887 -140.6837 -6.1803 11.3566 5.1156

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.34051751 Eh

Energy Value Units
HF -2129.3405175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6582 0.7660 1.1649 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3488 -150.7177 -140.0709 -5.8679 10.9266 4.9624

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