GENERAL INFO

Title: EPN_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388497
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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: -1637.43012199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7528 0.0827 -4.0272 8.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9065 -114.3917 -138.4655 10.3712 -0.0668 5.2597

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Energies

Energy Value Units
SCF Done: -1637.43012199 Eh
Zero-point correction 0.261770 Eh
Thermal correction to Energy 0.281705 Eh
Thermal correction to Enthalpy 0.282649 Eh
Thermal correction to Gibbs Free Energy 0.209648 Eh
Sum of electronic and zero-point Energies -1637.168352 Eh
Sum of electronic and thermal Energies -1637.148417 Eh
Sum of electronic and thermal Enthalpies -1637.147473 Eh
Sum of electronic and thermal Free Energies -1637.220474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7528 0.0827 -4.0272 8.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9065 -114.3917 -138.4655 10.3712 -0.0668 5.2597

JOB |

Energies

Energy Value Units
SCF Done: -1637.43012199 Eh

Energy Value Units
HF -1637.430122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7528 0.0827 -4.0272 8.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9065 -114.3917 -138.4655 10.3712 -0.0668 5.2597

JOB |

Energies

Energy Value Units
SCF Done: -1637.43012199 Eh

Energy Value Units
HF -1637.430122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7528 0.0827 -4.0272 8.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9065 -114.3917 -138.4655 10.3712 -0.0668 5.2597

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1637.52430877 Eh

Energy Value Units
HF -1637.5243088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7409 0.0002 -4.1302 8.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1119 -114.2961 -137.8679 10.0429 -0.4642 5.3943

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