GENERAL INFO

Title: propyzamide_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378763
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

JOB |

Energies

Energy Value Units
SCF Done: -1514.48404275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 4.6301 -2.4221 5.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8280 -109.9127 -111.5054 -8.0097 4.0086 4.3766

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Energies

Energy Value Units
SCF Done: -1514.48404275 Eh
Zero-point correction 0.200976 Eh
Thermal correction to Energy 0.216975 Eh
Thermal correction to Enthalpy 0.217920 Eh
Thermal correction to Gibbs Free Energy 0.156414 Eh
Sum of electronic and zero-point Energies -1514.283067 Eh
Sum of electronic and thermal Energies -1514.267067 Eh
Sum of electronic and thermal Enthalpies -1514.266123 Eh
Sum of electronic and thermal Free Energies -1514.327629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 4.6301 -2.4221 5.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8280 -109.9127 -111.5054 -8.0098 4.0086 4.3766

JOB |

Energies

Energy Value Units
SCF Done: -1514.48404275 Eh

Energy Value Units
HF -1514.4840428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 4.6301 -2.4221 5.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8280 -109.9127 -111.5054 -8.0097 4.0086 4.3766

JOB |

Energies

Energy Value Units
SCF Done: -1514.48404275 Eh

Energy Value Units
HF -1514.4840428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 4.6301 -2.4221 5.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8280 -109.9127 -111.5054 -8.0097 4.0086 4.3766

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1514.53416250 Eh

Energy Value Units
HF -1514.5341625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 4.5899 -2.3756 5.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9105 -109.7118 -111.0723 -7.9876 3.9508 4.3251

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