GENERAL INFO

Title: Trimethacarb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387733
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
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: -633.651279370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6044 0.1403 -2.8555 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1744 -76.7851 -90.9142 0.8061 -10.1449 0.2980

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Energies

Energy Value Units
SCF Done: -633.651279370 Eh
Zero-point correction 0.241151 Eh
Thermal correction to Energy 0.256469 Eh
Thermal correction to Enthalpy 0.257413 Eh
Thermal correction to Gibbs Free Energy 0.196878 Eh
Sum of electronic and zero-point Energies -633.410129 Eh
Sum of electronic and thermal Energies -633.394810 Eh
Sum of electronic and thermal Enthalpies -633.393866 Eh
Sum of electronic and thermal Free Energies -633.454401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6044 0.1403 -2.8555 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1744 -76.7851 -90.9142 0.8061 -10.1449 0.2980

JOB |

Energies

Energy Value Units
SCF Done: -633.651279370 Eh

Energy Value Units
HF -633.6512794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6044 0.1403 -2.8555 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1744 -76.7851 -90.9142 0.8061 -10.1448 0.2980

JOB |

Energies

Energy Value Units
SCF Done: -633.651279370 Eh

Energy Value Units
HF -633.6512794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6044 0.1403 -2.8555 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1744 -76.7851 -90.9142 0.8061 -10.1448 0.2980

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -633.694569486 Eh

Energy Value Units
HF -633.6945695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 0.1499 -2.9448 3.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7170 -76.8804 -90.4594 0.7889 -10.2701 0.2877

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