GENERAL INFO

Title: Isoprocarb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388297
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: -633.648038341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9260 1.3268 -3.3466 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8892 -78.1773 -91.0970 2.3067 -10.4401 1.4432

JOB |

Energies

Energy Value Units
SCF Done: -633.648038341 Eh
Zero-point correction 0.242854 Eh
Thermal correction to Energy 0.257565 Eh
Thermal correction to Enthalpy 0.258509 Eh
Thermal correction to Gibbs Free Energy 0.199486 Eh
Sum of electronic and zero-point Energies -633.405184 Eh
Sum of electronic and thermal Energies -633.390473 Eh
Sum of electronic and thermal Enthalpies -633.389529 Eh
Sum of electronic and thermal Free Energies -633.448552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9260 1.3268 -3.3466 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8892 -78.1773 -91.0970 2.3068 -10.4401 1.4432

JOB |

Energies

Energy Value Units
SCF Done: -633.648038341 Eh

Energy Value Units
HF -633.6480383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9260 1.3268 -3.3466 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8892 -78.1773 -91.0970 2.3067 -10.4401 1.4432

JOB |

Energies

Energy Value Units
SCF Done: -633.648038341 Eh

Energy Value Units
HF -633.6480383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9260 1.3268 -3.3466 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8892 -78.1773 -91.0970 2.3067 -10.4401 1.4432

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -633.691032899 Eh

Energy Value Units
HF -633.6910329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9503 1.3242 -3.4335 4.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3216 -78.2510 -90.7070 2.1894 -10.4812 1.4834

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