GENERAL INFO

Title: fenpicoxamid_CONF808_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424238
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C31H38N2O11
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: -2141.95242988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6889 0.4545 1.8284 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5986 -256.4044 -267.5537 -18.1160 -4.5100 -0.1072

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Energies

Energy Value Units
SCF Done: -2141.95242988 Eh
Zero-point correction 0.665763 Eh
Thermal correction to Energy 0.709671 Eh
Thermal correction to Enthalpy 0.710615 Eh
Thermal correction to Gibbs Free Energy 0.580663 Eh
Sum of electronic and zero-point Energies -2141.286666 Eh
Sum of electronic and thermal Energies -2141.242759 Eh
Sum of electronic and thermal Enthalpies -2141.241815 Eh
Sum of electronic and thermal Free Energies -2141.371767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6889 0.4545 1.8284 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5986 -256.4044 -267.5537 -18.1160 -4.5100 -0.1072

JOB |

Energies

Energy Value Units
SCF Done: -2141.95242988 Eh

Energy Value Units
HF -2141.9524299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6889 0.4545 1.8284 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5986 -256.4044 -267.5537 -18.1160 -4.5100 -0.1072

JOB |

Energies

Energy Value Units
SCF Done: -2141.95242988 Eh

Energy Value Units
HF -2141.9524299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6889 0.4545 1.8284 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5986 -256.4044 -267.5537 -18.1160 -4.5100 -0.1072

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2142.09660152 Eh

Energy Value Units
HF -2142.0966015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6381 0.5439 1.5696 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6458 -255.8971 -266.8966 -18.5277 -3.2243 -0.4800

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