GENERAL INFO

Title: 000182931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113650
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: -735.445254231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0345 1.0353 1.5948 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5902 -99.0281 -108.6616 -1.5788 -11.5521 1.4088

JOB |

Energies

Energy Value Units
SCF Done: -735.445238091 Eh
Zero-point correction 0.356567 Eh
Thermal correction to Energy 0.375983 Eh
Thermal correction to Enthalpy 0.376927 Eh
Thermal correction to Gibbs Free Energy 0.307306 Eh
Sum of electronic and zero-point Energies -735.088671 Eh
Sum of electronic and thermal Energies -735.069255 Eh
Sum of electronic and thermal Enthalpies -735.068311 Eh
Sum of electronic and thermal Free Energies -735.137933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0720 -0.4325 1.8308 2.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4145 -101.1639 -105.2703 2.2834 11.1926 -3.4870

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