GENERAL INFO

Title: 000133672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 4
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: -961.871096476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3258 0.3470 3.2910 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3009 -122.5919 -129.2236 7.8659 -8.0240 -0.4030

JOB |

Energies

Energy Value Units
SCF Done: -961.871117448 Eh
Zero-point correction 0.375221 Eh
Thermal correction to Energy 0.397275 Eh
Thermal correction to Enthalpy 0.398219 Eh
Thermal correction to Gibbs Free Energy 0.321952 Eh
Sum of electronic and zero-point Energies -961.495897 Eh
Sum of electronic and thermal Energies -961.473843 Eh
Sum of electronic and thermal Enthalpies -961.472899 Eh
Sum of electronic and thermal Free Energies -961.549166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3743 -0.4819 3.2688 3.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8321 -123.2196 -129.0432 7.6738 8.3247 0.3702

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