GENERAL INFO

Title: HD-Ph
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322322
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C16H15N3O2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -932.693548048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3172 4.4519 -8.0307 9.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1049 -127.7601 -114.1184 31.2433 5.1100 10.5588

JOB |

Energies

Energy Value Units
SCF Done: -932.693548048 Eh
Zero-point correction 0.286516 Eh
Thermal correction to Energy 0.305229 Eh
Thermal correction to Enthalpy 0.306173 Eh
Thermal correction to Gibbs Free Energy 0.235538 Eh
Sum of electronic and zero-point Energies -932.407032 Eh
Sum of electronic and thermal Energies -932.388319 Eh
Sum of electronic and thermal Enthalpies -932.387375 Eh
Sum of electronic and thermal Free Energies -932.458010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3172 4.4519 -8.0307 9.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1049 -127.7601 -114.1184 31.2433 5.1099 10.5588

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