GENERAL INFO

Title: 000283658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -730.916520123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4333 3.0779 -0.7113 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2374 -95.1119 -96.5552 -5.5441 5.6223 0.0507

JOB |

Energies

Energy Value Units
SCF Done: -730.916539528 Eh
Zero-point correction 0.284889 Eh
Thermal correction to Energy 0.300358 Eh
Thermal correction to Enthalpy 0.301302 Eh
Thermal correction to Gibbs Free Energy 0.242366 Eh
Sum of electronic and zero-point Energies -730.631651 Eh
Sum of electronic and thermal Energies -730.616182 Eh
Sum of electronic and thermal Enthalpies -730.615238 Eh
Sum of electronic and thermal Free Energies -730.674173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5316 2.9726 0.6781 4.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0292 -94.6655 -96.5540 5.3971 5.6851 0.0690

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