GENERAL INFO

Title: Metolcarb_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388198
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: -554.993004682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6075 0.2019 -3.0941 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6604 -64.9226 -77.2592 1.7214 -9.0462 3.0025

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Energies

Energy Value Units
SCF Done: -554.993004682 Eh
Zero-point correction 0.185839 Eh
Thermal correction to Energy 0.198136 Eh
Thermal correction to Enthalpy 0.199080 Eh
Thermal correction to Gibbs Free Energy 0.145078 Eh
Sum of electronic and zero-point Energies -554.807166 Eh
Sum of electronic and thermal Energies -554.794869 Eh
Sum of electronic and thermal Enthalpies -554.793925 Eh
Sum of electronic and thermal Free Energies -554.847927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6075 0.2019 -3.0941 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6604 -64.9226 -77.2592 1.7214 -9.0462 3.0025

JOB |

Energies

Energy Value Units
SCF Done: -554.993004682 Eh

Energy Value Units
HF -554.9930047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6075 0.2019 -3.0941 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6604 -64.9226 -77.2592 1.7214 -9.0462 3.0025

JOB |

Energies

Energy Value Units
SCF Done: -554.993004682 Eh

Energy Value Units
HF -554.9930047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6075 0.2019 -3.0941 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6604 -64.9226 -77.2592 1.7214 -9.0462 3.0025

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -555.031525353 Eh

Energy Value Units
HF -555.0315254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 0.2368 -3.1697 3.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0968 -64.9608 -76.8829 1.7990 -9.0995 2.9050

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