GENERAL INFO

Title: 000089480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58129
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: -735.433605658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3191 0.3189 -1.8890 1.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5136 -96.7895 -106.8780 -0.5366 -0.6108 -4.0505

JOB |

Energies

Energy Value Units
SCF Done: -735.433532519 Eh
Zero-point correction 0.354630 Eh
Thermal correction to Energy 0.374493 Eh
Thermal correction to Enthalpy 0.375437 Eh
Thermal correction to Gibbs Free Energy 0.304739 Eh
Sum of electronic and zero-point Energies -735.078903 Eh
Sum of electronic and thermal Energies -735.059040 Eh
Sum of electronic and thermal Enthalpies -735.058095 Eh
Sum of electronic and thermal Free Energies -735.128793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0343 0.3200 -1.9149 1.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0602 -97.5603 -106.6254 -1.9612 -0.2129 -4.0728

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