GENERAL INFO

Title: Isoprocarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388305
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
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: -633.651621032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8348 1.1542 -3.0374 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5512 -78.6776 -90.8993 -2.1791 9.8982 1.3341

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Energies

Energy Value Units
SCF Done: -633.651621032 Eh
Zero-point correction 0.242759 Eh
Thermal correction to Energy 0.257498 Eh
Thermal correction to Enthalpy 0.258442 Eh
Thermal correction to Gibbs Free Energy 0.199142 Eh
Sum of electronic and zero-point Energies -633.408862 Eh
Sum of electronic and thermal Energies -633.394123 Eh
Sum of electronic and thermal Enthalpies -633.393179 Eh
Sum of electronic and thermal Free Energies -633.452479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8348 1.1542 -3.0374 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5512 -78.6776 -90.8993 -2.1791 9.8982 1.3341

JOB |

Energies

Energy Value Units
SCF Done: -633.651621032 Eh

Energy Value Units
HF -633.651621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8348 1.1542 -3.0374 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5512 -78.6776 -90.8993 -2.1791 9.8982 1.3341

JOB |

Energies

Energy Value Units
SCF Done: -633.651621032 Eh

Energy Value Units
HF -633.651621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8348 1.1542 -3.0374 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5512 -78.6776 -90.8993 -2.1791 9.8982 1.3341

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -633.694825007 Eh

Energy Value Units
HF -633.694825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8546 1.1567 -3.1068 3.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0193 -78.7651 -90.5033 -2.0639 9.9215 1.3591

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