GENERAL INFO

Title: 000027868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.875919906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6967 0.6791 1.6587 1.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3493 -106.6671 -110.2934 0.2695 -6.2065 -4.3074

JOB |

Energies

Energy Value Units
SCF Done: -737.875905318 Eh
Zero-point correction 0.401420 Eh
Thermal correction to Energy 0.422010 Eh
Thermal correction to Enthalpy 0.422954 Eh
Thermal correction to Gibbs Free Energy 0.350304 Eh
Sum of electronic and zero-point Energies -737.474485 Eh
Sum of electronic and thermal Energies -737.453896 Eh
Sum of electronic and thermal Enthalpies -737.452952 Eh
Sum of electronic and thermal Free Energies -737.525601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8084 0.3114 -1.7172 1.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0272 -106.2178 -111.1713 0.0967 -7.0069 2.0611

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