GENERAL INFO

Title: propyzamide_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279002
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2NO
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: -1514.46302734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5459 2.5476 -1.9420 3.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9790 -113.9453 -106.2291 -4.5624 3.2470 1.1821

JOB |

Energies

Energy Value Units
SCF Done: -1514.46302734 Eh
Zero-point correction 0.200771 Eh
Thermal correction to Energy 0.216965 Eh
Thermal correction to Enthalpy 0.217909 Eh
Thermal correction to Gibbs Free Energy 0.155628 Eh
Sum of electronic and zero-point Energies -1514.262257 Eh
Sum of electronic and thermal Energies -1514.246063 Eh
Sum of electronic and thermal Enthalpies -1514.245118 Eh
Sum of electronic and thermal Free Energies -1514.307399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5459 2.5476 -1.9420 3.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9790 -113.9453 -106.2291 -4.5624 3.2470 1.1821

JOB |

Energies

Energy Value Units
SCF Done: -1514.46302734 Eh

Energy Value Units
HF -1514.4630273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5459 2.5476 -1.9420 3.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9790 -113.9453 -106.2291 -4.5624 3.2470 1.1821

JOB |

Energies

Energy Value Units
SCF Done: -1514.46302734 Eh

Energy Value Units
HF -1514.4630273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5459 2.5476 -1.9420 3.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9790 -113.9453 -106.2291 -4.5624 3.2470 1.1821

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1514.51400347 Eh

Energy Value Units
HF -1514.5140035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5082 2.4905 -1.9122 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0021 -113.6345 -105.8248 -4.4825 3.2876 1.1256

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