GENERAL INFO

Title: 000017739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11517
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: -539.184863254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0889 -1.6708 1.7629 2.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8300 -64.3036 -75.0588 3.5748 -5.9605 -0.2728

JOB |

Energies

Energy Value Units
SCF Done: -539.184858587 Eh
Zero-point correction 0.216189 Eh
Thermal correction to Energy 0.229294 Eh
Thermal correction to Enthalpy 0.230238 Eh
Thermal correction to Gibbs Free Energy 0.174700 Eh
Sum of electronic and zero-point Energies -538.968670 Eh
Sum of electronic and thermal Energies -538.955565 Eh
Sum of electronic and thermal Enthalpies -538.954621 Eh
Sum of electronic and thermal Free Energies -539.010158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 1.7672 1.6656 2.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7541 -63.5292 -75.7983 3.9694 5.5166 -0.2137

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