GENERAL INFO

Title: 000227191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O3
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: -734.495538764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7046 0.7585 -0.5454 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2880 -96.6237 -104.7841 4.2352 10.8317 -2.2542

JOB |

Energies

Energy Value Units
SCF Done: -734.495528981 Eh
Zero-point correction 0.350417 Eh
Thermal correction to Energy 0.369616 Eh
Thermal correction to Enthalpy 0.370560 Eh
Thermal correction to Gibbs Free Energy 0.299249 Eh
Sum of electronic and zero-point Energies -734.145112 Eh
Sum of electronic and thermal Energies -734.125913 Eh
Sum of electronic and thermal Enthalpies -734.124969 Eh
Sum of electronic and thermal Free Energies -734.196280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7089 -0.7560 -0.5282 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0868 -96.5272 -105.0509 3.6976 -10.9031 2.0383

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