GENERAL INFO

Title: reactant_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19920
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C13H18O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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

JOB |

Energies

Energy Value Units
SCF Done: -731.867010301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1608 2.0783 1.2830 5.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3859 -94.7863 -103.3263 11.9947 3.1843 -7.5430

JOB |

Energies

Energy Value Units
SCF Done: -731.867010301 Eh
Zero-point correction 0.288334 Eh
Thermal correction to Energy 0.305416 Eh
Thermal correction to Enthalpy 0.306360 Eh
Thermal correction to Gibbs Free Energy 0.241864 Eh
Sum of electronic and zero-point Energies -731.578676 Eh
Sum of electronic and thermal Energies -731.561594 Eh
Sum of electronic and thermal Enthalpies -731.560650 Eh
Sum of electronic and thermal Free Energies -731.625147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1608 2.0783 1.2830 5.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3860 -94.7864 -103.3263 11.9946 3.1843 -7.5430

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