GENERAL INFO

Title: 000090634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -732.106670454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3798 -0.0099 0.9259 4.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1962 -87.8963 -98.3625 1.1041 -2.7355 0.3970

JOB |

Energies

Energy Value Units
SCF Done: -732.106657191 Eh
Zero-point correction 0.303957 Eh
Thermal correction to Energy 0.322381 Eh
Thermal correction to Enthalpy 0.323325 Eh
Thermal correction to Gibbs Free Energy 0.254295 Eh
Sum of electronic and zero-point Energies -731.802700 Eh
Sum of electronic and thermal Energies -731.784276 Eh
Sum of electronic and thermal Enthalpies -731.783332 Eh
Sum of electronic and thermal Free Energies -731.852362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2736 -2.6878 1.4494 4.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3029 -97.7308 -97.5806 10.0291 0.4216 -1.9660

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