GENERAL INFO

Title: 000228409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142363
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: -730.917111419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 0.4046 -0.1894 0.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0557 -99.6158 -93.9719 -1.2452 -0.3233 -7.7558

JOB |

Energies

Energy Value Units
SCF Done: -730.917136525 Eh
Zero-point correction 0.282623 Eh
Thermal correction to Energy 0.299436 Eh
Thermal correction to Enthalpy 0.300380 Eh
Thermal correction to Gibbs Free Energy 0.237982 Eh
Sum of electronic and zero-point Energies -730.634514 Eh
Sum of electronic and thermal Energies -730.617701 Eh
Sum of electronic and thermal Enthalpies -730.616756 Eh
Sum of electronic and thermal Free Energies -730.679154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 0.3918 -0.2131 0.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1241 -100.4386 -93.0793 -1.4869 -0.4953 -7.3485

Report data Creative Commons License
This HTML file Creative Commons License