GENERAL INFO

Title: 000003327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1
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: -661.438235259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0354 1.6921 1.3697 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1365 -103.4321 -99.1337 8.8702 3.4875 -5.1917

JOB |

Energies

Energy Value Units
SCF Done: -661.438133922 Eh
Zero-point correction 0.369528 Eh
Thermal correction to Energy 0.389955 Eh
Thermal correction to Enthalpy 0.390899 Eh
Thermal correction to Gibbs Free Energy 0.316880 Eh
Sum of electronic and zero-point Energies -661.068606 Eh
Sum of electronic and thermal Energies -661.048179 Eh
Sum of electronic and thermal Enthalpies -661.047235 Eh
Sum of electronic and thermal Free Energies -661.121254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0834 2.1473 -0.1734 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0418 -106.3727 -95.9448 -9.2807 -2.2225 -0.4246

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