GENERAL INFO

Title: 000166874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -735.438705431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5455 -0.0177 0.4360 0.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8379 -106.4142 -112.0444 0.8080 -4.3284 9.1829

JOB |

Energies

Energy Value Units
SCF Done: -735.438683358 Eh
Zero-point correction 0.356020 Eh
Thermal correction to Energy 0.375069 Eh
Thermal correction to Enthalpy 0.376013 Eh
Thermal correction to Gibbs Free Energy 0.309904 Eh
Sum of electronic and zero-point Energies -735.082664 Eh
Sum of electronic and thermal Energies -735.063615 Eh
Sum of electronic and thermal Enthalpies -735.062671 Eh
Sum of electronic and thermal Free Energies -735.128779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5590 0.0334 0.4173 0.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0940 -106.3726 -111.7937 0.8132 4.5269 -9.2770

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