GENERAL INFO

Title: 000128736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67587
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: -735.434487379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6012 0.7754 -0.1277 0.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9592 -93.5924 -108.0488 0.5132 4.7178 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -735.434625844 Eh
Zero-point correction 0.359654 Eh
Thermal correction to Energy 0.376413 Eh
Thermal correction to Enthalpy 0.377357 Eh
Thermal correction to Gibbs Free Energy 0.318211 Eh
Sum of electronic and zero-point Energies -735.074972 Eh
Sum of electronic and thermal Energies -735.058213 Eh
Sum of electronic and thermal Enthalpies -735.057268 Eh
Sum of electronic and thermal Free Energies -735.116415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6628 0.7249 0.1200 0.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1484 -93.6035 -107.9253 0.0931 4.7693 -0.7347

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