GENERAL INFO

Title: ferimzone_E_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402562
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4
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: -801.706172249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -1.9568 0.4360 2.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5740 -111.1107 -108.6971 -2.9939 1.6080 -0.9602

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Energies

Energy Value Units
SCF Done: -801.706172249 Eh
Zero-point correction 0.304272 Eh
Thermal correction to Energy 0.323260 Eh
Thermal correction to Enthalpy 0.324204 Eh
Thermal correction to Gibbs Free Energy 0.255053 Eh
Sum of electronic and zero-point Energies -801.401901 Eh
Sum of electronic and thermal Energies -801.382912 Eh
Sum of electronic and thermal Enthalpies -801.381968 Eh
Sum of electronic and thermal Free Energies -801.451120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -1.9568 0.4360 2.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5740 -111.1107 -108.6971 -2.9939 1.6080 -0.9602

JOB |

Energies

Energy Value Units
SCF Done: -801.706172249 Eh

Energy Value Units
HF -801.7061722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -1.9568 0.4360 2.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5740 -111.1107 -108.6971 -2.9939 1.6080 -0.9602

JOB |

Energies

Energy Value Units
SCF Done: -801.706172249 Eh

Energy Value Units
HF -801.7061722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -1.9568 0.4360 2.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5740 -111.1107 -108.6971 -2.9939 1.6080 -0.9602

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -801.760895036 Eh

Energy Value Units
HF -801.760895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5740 -1.8767 0.4340 2.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8807 -110.8771 -108.6197 -3.0980 1.5149 -0.9437

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