GENERAL INFO

Title: 000179139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.185801033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9421 0.3390 0.3684 2.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6943 -68.6917 -73.1609 -1.3084 -4.8946 -0.5457

JOB |

Energies

Energy Value Units
SCF Done: -539.185789079 Eh
Zero-point correction 0.216859 Eh
Thermal correction to Energy 0.228998 Eh
Thermal correction to Enthalpy 0.229942 Eh
Thermal correction to Gibbs Free Energy 0.179092 Eh
Sum of electronic and zero-point Energies -538.968930 Eh
Sum of electronic and thermal Energies -538.956791 Eh
Sum of electronic and thermal Enthalpies -538.955847 Eh
Sum of electronic and thermal Free Energies -539.006697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9340 0.1878 -0.4951 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6797 -69.1541 -72.7180 -1.0113 -5.0186 -1.3776

Report data Creative Commons License
This HTML file Creative Commons License