GENERAL INFO

Title: Isoprocarb_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388299
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: -633.647738367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8991 1.9867 3.2093 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0932 -78.6206 -91.5125 -4.2943 -9.2530 -3.1891

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Energies

Energy Value Units
SCF Done: -633.647738367 Eh
Zero-point correction 0.242835 Eh
Thermal correction to Energy 0.257464 Eh
Thermal correction to Enthalpy 0.258408 Eh
Thermal correction to Gibbs Free Energy 0.199746 Eh
Sum of electronic and zero-point Energies -633.404903 Eh
Sum of electronic and thermal Energies -633.390275 Eh
Sum of electronic and thermal Enthalpies -633.389331 Eh
Sum of electronic and thermal Free Energies -633.447993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8991 1.9867 3.2093 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0932 -78.6206 -91.5125 -4.2943 -9.2530 -3.1891

JOB |

Energies

Energy Value Units
SCF Done: -633.647738367 Eh

Energy Value Units
HF -633.6477384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8991 1.9867 3.2093 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0932 -78.6206 -91.5125 -4.2943 -9.2530 -3.1891

JOB |

Energies

Energy Value Units
SCF Done: -633.647738367 Eh

Energy Value Units
HF -633.6477384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8991 1.9867 3.2093 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0932 -78.6206 -91.5125 -4.2943 -9.2530 -3.1891

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -633.690761483 Eh

Energy Value Units
HF -633.6907615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9208 2.0063 3.2862 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5117 -78.6892 -91.1328 -4.1769 -9.2990 -3.1711

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