GENERAL INFO

Title: zoxamide_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397206
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: -2129.27577949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2308 -0.8121 0.7025 1.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6492 -152.0030 -140.2177 -15.2836 8.4317 4.6616

JOB |

Energies

Energy Value Units
SCF Done: -2129.27577949 Eh
Zero-point correction 0.276712 Eh
Thermal correction to Energy 0.298152 Eh
Thermal correction to Enthalpy 0.299097 Eh
Thermal correction to Gibbs Free Energy 0.223475 Eh
Sum of electronic and zero-point Energies -2128.999067 Eh
Sum of electronic and thermal Energies -2128.977627 Eh
Sum of electronic and thermal Enthalpies -2128.976683 Eh
Sum of electronic and thermal Free Energies -2129.052304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2308 -0.8121 0.7025 1.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6492 -152.0030 -140.2177 -15.2836 8.4317 4.6616

JOB |

Energies

Energy Value Units
SCF Done: -2129.27577949 Eh

Energy Value Units
HF -2129.2757795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2308 -0.8121 0.7025 1.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6492 -152.0030 -140.2177 -15.2836 8.4317 4.6616

JOB |

Energies

Energy Value Units
SCF Done: -2129.27577949 Eh

Energy Value Units
HF -2129.2757795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2308 -0.8121 0.7025 1.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6492 -152.0030 -140.2177 -15.2836 8.4318 4.6616

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2129.34012974 Eh

Energy Value Units
HF -2129.3401297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2355 -0.7533 0.6817 1.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5664 -151.3499 -139.6394 -14.7489 8.1623 4.5235

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