GENERAL INFO

Title: /IsoQuinoline Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent IsoQuinoline
Eps= 11.000000
Eps(inf)= 1.010000

JOB |

Energies

Energy Value Units
SCF Done: -670.540750508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0783 -4.1521 0.4920 5.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0436 -84.1487 -85.2513 -3.5813 0.1984 1.5763

JOB |

Energies

Energy Value Units
SCF Done: -670.540750508 Eh
Zero-point correction 0.242696 Eh
Thermal correction to Energy 0.257410 Eh
Thermal correction to Enthalpy 0.258354 Eh
Thermal correction to Gibbs Free Energy 0.198864 Eh
Sum of electronic and zero-point Energies -670.298055 Eh
Sum of electronic and thermal Energies -670.283340 Eh
Sum of electronic and thermal Enthalpies -670.282396 Eh
Sum of electronic and thermal Free Energies -670.341887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0783 -4.1521 0.4920 5.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0436 -84.1487 -85.2513 -3.5813 0.1984 1.5763

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