GENERAL INFO

Title: Bendiocarb_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388784
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: -782.922285242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 -1.7931 -2.6208 3.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3719 -79.3392 -97.9300 -0.4552 -9.4529 1.9200

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Energies

Energy Value Units
SCF Done: -782.922285242 Eh
Zero-point correction 0.228538 Eh
Thermal correction to Energy 0.244017 Eh
Thermal correction to Enthalpy 0.244961 Eh
Thermal correction to Gibbs Free Energy 0.184475 Eh
Sum of electronic and zero-point Energies -782.693747 Eh
Sum of electronic and thermal Energies -782.678268 Eh
Sum of electronic and thermal Enthalpies -782.677324 Eh
Sum of electronic and thermal Free Energies -782.737811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 -1.7931 -2.6208 3.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3719 -79.3392 -97.9300 -0.4551 -9.4529 1.9200

JOB |

Energies

Energy Value Units
SCF Done: -782.922285242 Eh

Energy Value Units
HF -782.9222852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 -1.7931 -2.6208 3.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3719 -79.3392 -97.9300 -0.4552 -9.4529 1.9200

JOB |

Energies

Energy Value Units
SCF Done: -782.922285242 Eh

Energy Value Units
HF -782.9222852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8092 -1.7931 -2.6208 3.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3719 -79.3392 -97.9300 -0.4552 -9.4529 1.9200

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -782.977677801 Eh

Energy Value Units
HF -782.9776778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7777 -1.8702 -2.7254 3.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2194 -79.7484 -97.5421 -0.2248 -9.5757 1.8835

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