GENERAL INFO

Title: 000030237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.938627093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2514 0.1980 -0.0154 0.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1591 -84.1798 -98.8417 4.8131 0.8117 1.0426

JOB |

Energies

Energy Value Units
SCF Done: -730.938661771 Eh
Zero-point correction 0.282481 Eh
Thermal correction to Energy 0.299060 Eh
Thermal correction to Enthalpy 0.300004 Eh
Thermal correction to Gibbs Free Energy 0.239380 Eh
Sum of electronic and zero-point Energies -730.656181 Eh
Sum of electronic and thermal Energies -730.639602 Eh
Sum of electronic and thermal Enthalpies -730.638658 Eh
Sum of electronic and thermal Free Energies -730.699282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2510 -0.1969 -0.0282 0.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2322 -84.1276 -98.8854 4.8448 -0.5526 -0.4729

Report data Creative Commons License
This HTML file Creative Commons License