GENERAL INFO

Title: metyltetraprole_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423940
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17ClN6O2
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: -1673.77139934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6312 0.1663 2.4045 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8250 -168.7121 -167.1222 3.0531 2.9535 0.3505

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Energies

Energy Value Units
SCF Done: -1673.77139934 Eh
Zero-point correction 0.342766 Eh
Thermal correction to Energy 0.366694 Eh
Thermal correction to Enthalpy 0.367639 Eh
Thermal correction to Gibbs Free Energy 0.287115 Eh
Sum of electronic and zero-point Energies -1673.428633 Eh
Sum of electronic and thermal Energies -1673.404705 Eh
Sum of electronic and thermal Enthalpies -1673.403761 Eh
Sum of electronic and thermal Free Energies -1673.484285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6312 0.1663 2.4045 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8250 -168.7121 -167.1222 3.0531 2.9535 0.3505

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139934 Eh

Energy Value Units
HF -1673.7713993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6312 0.1663 2.4045 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8250 -168.7121 -167.1222 3.0531 2.9535 0.3505

JOB |

Energies

Energy Value Units
SCF Done: -1673.77139934 Eh

Energy Value Units
HF -1673.7713993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6312 0.1663 2.4045 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8250 -168.7121 -167.1222 3.0531 2.9535 0.3505

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.86134572 Eh

Energy Value Units
HF -1673.8613457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6969 0.2449 2.2533 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8979 -167.9027 -166.7969 2.9910 2.7259 0.3719

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