GENERAL INFO

Title: Isoprocarb_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388298
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -633.647127628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7414 2.2786 -3.0363 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5674 -80.0269 -90.2375 -3.1489 9.4612 4.7826

JOB |

Energies

Energy Value Units
SCF Done: -633.647127628 Eh
Zero-point correction 0.242965 Eh
Thermal correction to Energy 0.257506 Eh
Thermal correction to Enthalpy 0.258451 Eh
Thermal correction to Gibbs Free Energy 0.200918 Eh
Sum of electronic and zero-point Energies -633.404163 Eh
Sum of electronic and thermal Energies -633.389621 Eh
Sum of electronic and thermal Enthalpies -633.388677 Eh
Sum of electronic and thermal Free Energies -633.446210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7414 2.2786 -3.0363 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5674 -80.0269 -90.2375 -3.1489 9.4612 4.7826

JOB |

Energies

Energy Value Units
SCF Done: -633.647127628 Eh

Energy Value Units
HF -633.6471276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7414 2.2786 -3.0363 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5674 -80.0269 -90.2375 -3.1489 9.4612 4.7826

JOB |

Energies

Energy Value Units
SCF Done: -633.647127628 Eh

Energy Value Units
HF -633.6471276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7414 2.2786 -3.0363 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5674 -80.0269 -90.2375 -3.1489 9.4612 4.7826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -633.690094642 Eh

Energy Value Units
HF -633.6900946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7419 2.3220 -3.1001 4.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9743 -80.0722 -89.8914 -3.0486 9.5024 4.7304

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