GENERAL INFO

Title: 000061342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.059442698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2803 0.2520 1.6054 2.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6978 -99.0562 -114.0787 -0.6591 7.7663 -0.6367

JOB |

Energies

Energy Value Units
SCF Done: -739.059362713 Eh
Zero-point correction 0.422889 Eh
Thermal correction to Energy 0.445091 Eh
Thermal correction to Enthalpy 0.446035 Eh
Thermal correction to Gibbs Free Energy 0.368472 Eh
Sum of electronic and zero-point Energies -738.636474 Eh
Sum of electronic and thermal Energies -738.614272 Eh
Sum of electronic and thermal Enthalpies -738.613328 Eh
Sum of electronic and thermal Free Energies -738.690890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2540 -0.1353 -1.6401 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8419 -98.9966 -114.2470 0.6006 -7.8803 0.6577

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