GENERAL INFO

Title: Carbaryl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388727
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.348296338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7582 -0.8343 -3.2056 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9149 -74.8059 -96.0311 4.3499 11.4994 0.9981

JOB |

Energies

Energy Value Units
SCF Done: -669.348296338 Eh
Zero-point correction 0.205544 Eh
Thermal correction to Energy 0.218534 Eh
Thermal correction to Enthalpy 0.219478 Eh
Thermal correction to Gibbs Free Energy 0.164480 Eh
Sum of electronic and zero-point Energies -669.142752 Eh
Sum of electronic and thermal Energies -669.129762 Eh
Sum of electronic and thermal Enthalpies -669.128818 Eh
Sum of electronic and thermal Free Energies -669.183816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7582 -0.8343 -3.2056 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9149 -74.8059 -96.0311 4.3500 11.4994 0.9981

JOB |

Energies

Energy Value Units
SCF Done: -669.348296338 Eh

Energy Value Units
HF -669.3482963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7582 -0.8343 -3.2056 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9149 -74.8059 -96.0311 4.3499 11.4994 0.9981

JOB |

Energies

Energy Value Units
SCF Done: -669.348296338 Eh

Energy Value Units
HF -669.3482963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7582 -0.8343 -3.2056 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9149 -74.8059 -96.0311 4.3499 11.4994 0.9981

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -669.395268385 Eh

Energy Value Units
HF -669.3952684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 -0.8216 -3.2921 3.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3883 -74.9392 -95.5336 4.1838 11.5536 0.9318

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