GENERAL INFO

Title: propyzamide_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378764
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1514.48295700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4021 3.3612 -1.9124 4.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6840 -114.0131 -110.8902 4.8156 -3.0862 1.3718

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Energies

Energy Value Units
SCF Done: -1514.48295700 Eh
Zero-point correction 0.200807 Eh
Thermal correction to Energy 0.216892 Eh
Thermal correction to Enthalpy 0.217837 Eh
Thermal correction to Gibbs Free Energy 0.155907 Eh
Sum of electronic and zero-point Energies -1514.282150 Eh
Sum of electronic and thermal Energies -1514.266065 Eh
Sum of electronic and thermal Enthalpies -1514.265120 Eh
Sum of electronic and thermal Free Energies -1514.327050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4021 3.3612 -1.9124 4.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6840 -114.0131 -110.8902 4.8156 -3.0862 1.3718

JOB |

Energies

Energy Value Units
SCF Done: -1514.48295700 Eh

Energy Value Units
HF -1514.482957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4021 3.3612 -1.9124 4.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6840 -114.0131 -110.8902 4.8156 -3.0862 1.3718

JOB |

Energies

Energy Value Units
SCF Done: -1514.48295700 Eh

Energy Value Units
HF -1514.482957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4021 3.3612 -1.9124 4.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6840 -114.0131 -110.8902 4.8156 -3.0862 1.3718

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1514.53303632 Eh

Energy Value Units
HF -1514.5330363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3824 3.3032 -1.8741 4.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7035 -113.8400 -110.4341 4.7258 -3.0655 1.3667

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