GENERAL INFO

Title: Xylylcarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387715
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H13NO2
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: -594.326001817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 -0.0243 -2.7044 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0244 -71.9143 -84.0673 1.5965 8.9608 -2.0498

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Energies

Energy Value Units
SCF Done: -594.326001817 Eh
Zero-point correction 0.213281 Eh
Thermal correction to Energy 0.227089 Eh
Thermal correction to Enthalpy 0.228033 Eh
Thermal correction to Gibbs Free Energy 0.171120 Eh
Sum of electronic and zero-point Energies -594.112720 Eh
Sum of electronic and thermal Energies -594.098913 Eh
Sum of electronic and thermal Enthalpies -594.097969 Eh
Sum of electronic and thermal Free Energies -594.154882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 -0.0243 -2.7044 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0244 -71.9143 -84.0673 1.5965 8.9608 -2.0498

JOB |

Energies

Energy Value Units
SCF Done: -594.326001817 Eh

Energy Value Units
HF -594.3260018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 -0.0243 -2.7044 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0244 -71.9143 -84.0673 1.5965 8.9608 -2.0498

JOB |

Energies

Energy Value Units
SCF Done: -594.326001817 Eh

Energy Value Units
HF -594.3260018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8878 -0.0243 -2.7044 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0244 -71.9143 -84.0673 1.5965 8.9608 -2.0498

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -594.367155960 Eh

Energy Value Units
HF -594.367156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9121 -0.0454 -2.7698 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5586 -71.9680 -83.6454 1.6585 9.0520 -1.9687

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