GENERAL INFO

Title: 000102532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81964
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: -737.834197221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0609 -0.0809 0.1429 1.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2280 -106.3036 -110.4574 -0.3906 0.2424 2.8355

JOB |

Energies

Energy Value Units
SCF Done: -737.834186938 Eh
Zero-point correction 0.405640 Eh
Thermal correction to Energy 0.423777 Eh
Thermal correction to Enthalpy 0.424721 Eh
Thermal correction to Gibbs Free Energy 0.359512 Eh
Sum of electronic and zero-point Energies -737.428547 Eh
Sum of electronic and thermal Energies -737.410410 Eh
Sum of electronic and thermal Enthalpies -737.409466 Eh
Sum of electronic and thermal Free Energies -737.474675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0632 0.0542 -0.1390 1.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2443 -106.2937 -110.4392 0.7224 -0.3730 2.8401

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