GENERAL INFO

Title: 000103794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 3
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: -886.694489965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1745 -3.7395 0.4408 3.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0529 -128.1413 -115.9650 12.4604 -4.9346 3.4511

JOB |

Energies

Energy Value Units
SCF Done: -886.694426703 Eh
Zero-point correction 0.369599 Eh
Thermal correction to Energy 0.391752 Eh
Thermal correction to Enthalpy 0.392697 Eh
Thermal correction to Gibbs Free Energy 0.316016 Eh
Sum of electronic and zero-point Energies -886.324828 Eh
Sum of electronic and thermal Energies -886.302674 Eh
Sum of electronic and thermal Enthalpies -886.301730 Eh
Sum of electronic and thermal Free Energies -886.378411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 3.2324 1.9412 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6783 -125.9847 -117.2873 -12.2417 -3.7544 -4.7286

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