GENERAL INFO

Title: diphenamid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379846
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17NO
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: -750.178744323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1676 -0.4680 3.8651 5.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1820 -103.9490 -102.3016 6.6112 -2.4834 8.9528

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Energies

Energy Value Units
SCF Done: -750.178744323 Eh
Zero-point correction 0.292050 Eh
Thermal correction to Energy 0.308600 Eh
Thermal correction to Enthalpy 0.309544 Eh
Thermal correction to Gibbs Free Energy 0.245989 Eh
Sum of electronic and zero-point Energies -749.886694 Eh
Sum of electronic and thermal Energies -749.870144 Eh
Sum of electronic and thermal Enthalpies -749.869200 Eh
Sum of electronic and thermal Free Energies -749.932755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1676 -0.4680 3.8651 5.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1820 -103.9490 -102.3016 6.6112 -2.4834 8.9528

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Energies

Energy Value Units
SCF Done: -750.178744323 Eh

Energy Value Units
HF -750.1787443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1676 -0.4680 3.8651 5.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1820 -103.9490 -102.3016 6.6112 -2.4834 8.9528

JOB |

Energies

Energy Value Units
SCF Done: -750.178744323 Eh

Energy Value Units
HF -750.1787443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1676 -0.4680 3.8651 5.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1820 -103.9490 -102.3016 6.6112 -2.4834 8.9528

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -750.229115206 Eh

Energy Value Units
HF -750.2291152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1194 -0.4518 3.8252 5.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3823 -103.8506 -102.3692 6.5134 -2.3974 8.8641

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