GENERAL INFO

Title: 000109409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85366
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: -736.653668144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4445 0.6915 -1.0393 1.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2308 -107.8157 -99.6915 -7.3753 5.6926 3.9212

JOB |

Energies

Energy Value Units
SCF Done: -736.653630061 Eh
Zero-point correction 0.377865 Eh
Thermal correction to Energy 0.396986 Eh
Thermal correction to Enthalpy 0.397930 Eh
Thermal correction to Gibbs Free Energy 0.329347 Eh
Sum of electronic and zero-point Energies -736.275765 Eh
Sum of electronic and thermal Energies -736.256644 Eh
Sum of electronic and thermal Enthalpies -736.255700 Eh
Sum of electronic and thermal Free Energies -736.324283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4581 0.1253 1.2255 1.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4025 -102.7972 -104.5119 3.9450 8.3181 -5.5407

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