GENERAL INFO

Title: Metolcarb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388199
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11NO2
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: -554.992965050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3929 -1.2169 -3.1381 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9718 -64.0450 -77.9176 2.0177 9.5051 0.3016

JOB |

Energies

Energy Value Units
SCF Done: -554.992965050 Eh
Zero-point correction 0.185777 Eh
Thermal correction to Energy 0.198128 Eh
Thermal correction to Enthalpy 0.199072 Eh
Thermal correction to Gibbs Free Energy 0.144223 Eh
Sum of electronic and zero-point Energies -554.807188 Eh
Sum of electronic and thermal Energies -554.794837 Eh
Sum of electronic and thermal Enthalpies -554.793893 Eh
Sum of electronic and thermal Free Energies -554.848742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3929 -1.2169 -3.1381 3.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9718 -64.0450 -77.9176 2.0177 9.5051 0.3016

JOB |

Energies

Energy Value Units
SCF Done: -554.992965049 Eh

Energy Value Units
HF -554.992965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3929 -1.2169 -3.1381 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9718 -64.0450 -77.9176 2.0177 9.5051 0.3016

JOB |

Energies

Energy Value Units
SCF Done: -554.992965049 Eh

Energy Value Units
HF -554.992965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3929 -1.2169 -3.1381 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9718 -64.0450 -77.9176 2.0177 9.5051 0.3016

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -555.031498545 Eh

Energy Value Units
HF -555.0314985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4053 -1.2254 -3.2200 3.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3947 -64.1096 -77.5096 2.0070 9.5722 0.3170

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