GENERAL INFO

Title: 000188457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -736.637173885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9587 -2.2699 0.1664 3.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1502 -101.4552 -103.4697 -5.5845 2.6998 5.6298

JOB |

Energies

Energy Value Units
SCF Done: -736.637110091 Eh
Zero-point correction 0.382266 Eh
Thermal correction to Energy 0.399666 Eh
Thermal correction to Enthalpy 0.400610 Eh
Thermal correction to Gibbs Free Energy 0.340112 Eh
Sum of electronic and zero-point Energies -736.254844 Eh
Sum of electronic and thermal Energies -736.237444 Eh
Sum of electronic and thermal Enthalpies -736.236500 Eh
Sum of electronic and thermal Free Energies -736.296998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8327 2.4220 0.1979 3.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3417 -102.0424 -103.5435 -6.0962 -2.5151 -5.8313

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