GENERAL INFO

Title: /BenzylAlcohol Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28451
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 BenzylAlcohol
Eps= 12.457000
Eps(inf)= 2.370368

JOB |

Energies

Energy Value Units
SCF Done: -670.534679674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2419 -4.7022 0.4719 6.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9480 -84.6507 -84.9978 -4.1185 0.5948 1.8907

JOB |

Energies

Energy Value Units
SCF Done: -670.534679674 Eh
Zero-point correction 0.242169 Eh
Thermal correction to Energy 0.256998 Eh
Thermal correction to Enthalpy 0.257943 Eh
Thermal correction to Gibbs Free Energy 0.197403 Eh
Sum of electronic and zero-point Energies -670.292510 Eh
Sum of electronic and thermal Energies -670.277681 Eh
Sum of electronic and thermal Enthalpies -670.276737 Eh
Sum of electronic and thermal Free Energies -670.337277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2419 -4.7022 0.4719 6.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9481 -84.6507 -84.9978 -4.1185 0.5948 1.8907

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