GENERAL INFO

Title: phenamacril_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397266
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12N2O2
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: -724.709892096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1973 5.9004 1.3044 6.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1604 -101.4841 -92.8510 4.1757 -0.7331 -7.2137

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Energies

Energy Value Units
SCF Done: -724.709892096 Eh
Zero-point correction 0.220280 Eh
Thermal correction to Energy 0.235397 Eh
Thermal correction to Enthalpy 0.236341 Eh
Thermal correction to Gibbs Free Energy 0.176893 Eh
Sum of electronic and zero-point Energies -724.489612 Eh
Sum of electronic and thermal Energies -724.474495 Eh
Sum of electronic and thermal Enthalpies -724.473551 Eh
Sum of electronic and thermal Free Energies -724.532999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1973 5.9004 1.3044 6.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1604 -101.4841 -92.8510 4.1757 -0.7331 -7.2137

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Energies

Energy Value Units
SCF Done: -724.709892096 Eh

Energy Value Units
HF -724.7098921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1974 5.9004 1.3044 6.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1604 -101.4841 -92.8510 4.1756 -0.7331 -7.2137

JOB |

Energies

Energy Value Units
SCF Done: -724.709892096 Eh

Energy Value Units
HF -724.7098921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1973 5.9004 1.3044 6.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1604 -101.4841 -92.8510 4.1757 -0.7331 -7.2137

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -724.759488391 Eh

Energy Value Units
HF -724.7594884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1438 5.8673 1.2949 6.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4243 -101.3079 -92.6011 4.2983 -0.6821 -7.0864

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