GENERAL INFO

Title: Metolcarb_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388200
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -554.995069051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 0.2645 -2.8083 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6455 -65.3353 -77.0661 1.9883 -8.4352 2.9550

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Energies

Energy Value Units
SCF Done: -554.995069051 Eh
Zero-point correction 0.185792 Eh
Thermal correction to Energy 0.198086 Eh
Thermal correction to Enthalpy 0.199030 Eh
Thermal correction to Gibbs Free Energy 0.144917 Eh
Sum of electronic and zero-point Energies -554.809277 Eh
Sum of electronic and thermal Energies -554.796983 Eh
Sum of electronic and thermal Enthalpies -554.796039 Eh
Sum of electronic and thermal Free Energies -554.850152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 0.2645 -2.8083 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6455 -65.3353 -77.0661 1.9883 -8.4352 2.9550

JOB |

Energies

Energy Value Units
SCF Done: -554.995069051 Eh

Energy Value Units
HF -554.9950691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 0.2645 -2.8083 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6455 -65.3353 -77.0661 1.9883 -8.4352 2.9550

JOB |

Energies

Energy Value Units
SCF Done: -554.995069051 Eh

Energy Value Units
HF -554.9950691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 0.2645 -2.8083 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6455 -65.3353 -77.0661 1.9883 -8.4352 2.9550

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -555.033822358 Eh

Energy Value Units
HF -555.0338224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5546 0.2965 -2.8681 3.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1153 -65.3904 -76.6861 2.0619 -8.4797 2.8522

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