GENERAL INFO

Title: Bendiocarb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388786
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13NO4
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: -782.922285130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8059 -1.7913 -2.6229 3.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3454 -79.3437 -97.9314 0.4380 9.4475 1.9208

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Energies

Energy Value Units
SCF Done: -782.922285131 Eh
Zero-point correction 0.228537 Eh
Thermal correction to Energy 0.244016 Eh
Thermal correction to Enthalpy 0.244960 Eh
Thermal correction to Gibbs Free Energy 0.184476 Eh
Sum of electronic and zero-point Energies -782.693748 Eh
Sum of electronic and thermal Energies -782.678269 Eh
Sum of electronic and thermal Enthalpies -782.677325 Eh
Sum of electronic and thermal Free Energies -782.737809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8059 -1.7913 -2.6229 3.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3454 -79.3437 -97.9314 0.4380 9.4475 1.9208

JOB |

Energies

Energy Value Units
SCF Done: -782.922285131 Eh

Energy Value Units
HF -782.9222851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8059 -1.7913 -2.6229 3.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3454 -79.3437 -97.9314 0.4380 9.4475 1.9208

JOB |

Energies

Energy Value Units
SCF Done: -782.922285131 Eh

Energy Value Units
HF -782.9222851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8059 -1.7913 -2.6229 3.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3454 -79.3437 -97.9314 0.4380 9.4475 1.9208

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -782.977678261 Eh

Energy Value Units
HF -782.9776783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7742 -1.8686 -2.7275 3.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1936 -79.7529 -97.5432 0.2090 9.5710 1.8845

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