GENERAL INFO

Title: 000041426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27428
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: -661.518782283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 3.1787 -1.4858 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6328 -113.4883 -99.6779 0.7439 0.1137 4.5570

JOB |

Energies

Energy Value Units
SCF Done: -661.518770638 Eh
Zero-point correction 0.377073 Eh
Thermal correction to Energy 0.394375 Eh
Thermal correction to Enthalpy 0.395319 Eh
Thermal correction to Gibbs Free Energy 0.333548 Eh
Sum of electronic and zero-point Energies -661.141698 Eh
Sum of electronic and thermal Energies -661.124395 Eh
Sum of electronic and thermal Enthalpies -661.123451 Eh
Sum of electronic and thermal Free Energies -661.185223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5103 3.1808 -1.4645 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6876 -113.9093 -99.5420 1.1264 0.0217 4.4725

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