GENERAL INFO

Title: 000109293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.059102124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3525 1.0107 -1.6775 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6628 -103.9723 -113.4091 -4.9587 3.1574 4.9830

JOB |

Energies

Energy Value Units
SCF Done: -739.058968639 Eh
Zero-point correction 0.421441 Eh
Thermal correction to Energy 0.443189 Eh
Thermal correction to Enthalpy 0.444133 Eh
Thermal correction to Gibbs Free Energy 0.368775 Eh
Sum of electronic and zero-point Energies -738.637527 Eh
Sum of electronic and thermal Energies -738.615780 Eh
Sum of electronic and thermal Enthalpies -738.614836 Eh
Sum of electronic and thermal Free Energies -738.690194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 -1.0427 -1.6895 1.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1663 -105.3459 -113.7006 -5.1669 -2.3308 -5.7015

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